ACCESSION: MSBNK-Athens_Univ-AU239603
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2396
CH$NAME: Cyproterone
CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H27ClO3
CH$EXACT_MASS: 374.1648724
CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1
CH$LINK: CAS
2098-66-0
CH$LINK: CHEBI
50742
CH$LINK: KEGG
D07766
CH$LINK: PUBCHEM
CID:5284537
CH$LINK: INCHIKEY
DUSHUSLJJMDGTE-ZJPMUUANSA-N
CH$LINK: CHEMSPIDER
4447594
CH$LINK: COMPTOX
DTXSID3022873
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.095 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 375.1723
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0594000000-c6cd78144143f24f78cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 2 115.0542 -8.52
117.0699 C9H9+ 2 117.0699 0.44
119.0849 C9H11+ 2 119.0855 -5.62
120.0887 C8[13]CH11+ 1 120.0894 -6.4
121.0644 C8H9O+ 2 121.0648 -2.98
121.1004 C9H13+ 2 121.1012 -6.33
122.1031 C8[13]CH13+ 1 122.1051 -15.89
123.08 C8H11O+ 2 123.0804 -3.72
123.1157 C3H20ClO2+ 2 123.1146 8.48
125.096 C8H13O+ 2 125.0961 -0.55
127.0295 C7H8Cl+ 1 127.0309 -11.03
127.0741 C7H11O2+ 1 127.0754 -9.89
128.0617 C10H8+ 2 128.0621 -2.95
129.0688 C10H9+ 2 129.0699 -8.24
130.0764 C4H15ClO2+ 2 130.0755 7.07
131.0495 C9H7O+ 2 131.0491 2.89
131.0851 C10H11+ 2 131.0855 -3.56
132.0868 C9[13]CH11+ 1 132.0894 -19.81
133.0639 C9H9O+ 2 133.0648 -6.79
133.1001 C10H13+ 2 133.1012 -8.03
134.1032 C9[13]CH13+ 1 134.1051 -14.24
135.0798 C9H11O+ 2 135.0804 -5.02
135.1163 C10H15+ 2 135.1168 -3.67
137.0599 C8H9O2+ 1 137.0597 1.42
137.0954 C9H13O+ 2 137.0961 -4.81
139.0285 C8H8Cl+ 1 139.0309 -17.49
141.0459 C8H10Cl+ 1 141.0466 -4.42
141.0694 C11H9+ 2 141.0699 -3.31
142.0767 C11H10+ 2 142.0777 -7.32
143.0436 C4H12ClO3+ 1 143.0469 -23.15
143.0842 C11H11+ 2 143.0855 -9.46
144.0558 C4H13ClO3+ 2 144.0548 7.3
144.09 C10[13]CH11+ 1 144.0894 4
145.0648 C10H9O+ 2 145.0648 0.3
145.1002 C11H13+ 2 145.1012 -6.66
146.071 C4H15ClO3+ 2 146.0704 3.98
146.1036 C10[13]CH13+ 1 146.1051 -10.36
147.079 C10H11O+ 2 147.0804 -9.99
147.1154 C11H15+ 2 147.1168 -9.47
148.0837 C9[13]CH11O+ 1 148.0843 -4.14
148.1193 C10[13]CH15+ 1 148.1207 -9.71
149.0583 C9H9O2+ 1 149.0597 -9.41
149.0952 C10H13O+ 2 149.0961 -5.79
149.1315 C11H17+ 2 149.1325 -6.31
150.0992 C4H19ClO3+ 1 150.1017 -16.69
151.1101 C10H15O+ 2 151.1117 -10.63
152.064 C12H8+ 1 152.0621 13.14
152.1122 C9[13]CH15O+ 1 152.1156 -22.47
153.0443 C9H10Cl+ 1 153.0466 -14.91
153.0672 C6H14ClO2+ 2 153.0677 -3.19
153.0897 C9H13O2+ 1 153.091 -8.42
154.0757 C6H15ClO2+ 2 154.0755 1.54
155.025 C8H8ClO+ 1 155.0258 -5.56
155.0615 C9H12Cl+ 1 155.0622 -4.78
155.0849 C12H11+ 2 155.0855 -4.07
156.0912 C6H17ClO2+ 2 156.0912 0.1
157.0226 C8H8[37]ClO+ 1 157.0234 -5.4
157.0414 C8H10ClO+ 1 157.0415 -0.33
157.0638 C11H9O+ 2 157.0648 -6.11
157.0994 C12H13+ 2 157.1012 -11.2
158.0694 C5H15ClO3+ 2 158.0704 -6.7
158.1045 C11[13]CH13+ 1 158.1051 -3.72
159.0792 C11H11O+ 2 159.0804 -7.92
159.1154 C12H15+ 2 159.1168 -8.74
160.0861 C10[13]CH11O+ 1 160.0843 11.24
160.1211 C11[13]CH15+ 1 160.1207 2.62
161.095 C5H18ClO3+ 2 161.0939 6.76
161.1311 C6H22ClO2+ 2 161.1303 5.01
163.0303 C10H8Cl+ 1 163.0309 -3.4
163.1106 C11H15O+ 2 163.1117 -7.28
164.1141 C10[13]CH15O+ 1 164.1156 -9.36
165.0459 C10H10Cl+ 1 165.0466 -4.12
165.069 C13H9+ 2 165.0699 -5.07
165.1258 C5H22ClO3+ 2 165.1252 3.35
167.0251 C9H8ClO+ 1 167.0258 -4.1
167.0587 C10H12Cl+ 1 167.0622 -20.87
167.0851 C13H11+ 2 167.0855 -2.66
168.0907 C7H17ClO2+ 2 168.0912 -2.51
169.0403 C9H10ClO+ 1 169.0415 -6.98
169.0614 C6H14ClO3+ 2 169.0626 -7.34
169.1007 C13H13+ 2 169.1012 -2.97
170.0694 C6H15ClO3+ 2 170.0704 -6.05
170.1052 C12[13]CH13+ 1 170.1051 0.51
171.0368 C9H10[37]ClO+ 1 171.0391 -13.51
171.0795 C12H11O+ 2 171.0804 -5.37
171.1158 C13H15+ 2 171.1168 -6.21
172.0851 C11[13]CH11O+ 1 172.0843 4.12
172.1214 C12[13]CH15+ 1 172.1207 3.72
173.0942 C6H18ClO3+ 2 173.0939 1.46
173.1324 C13H17+ 2 173.1325 -0.52
174.137 C7H23ClO2+ 2 174.1381 -6.11
175.1103 C12H15O+ 2 175.1117 -8.16
176.1147 C11[13]CH15O+ 1 176.1156 -5.36
177.0454 C11H10Cl+ 1 177.0466 -6.25
177.0925 C11H13O2+ 1 177.091 8.18
177.126 C12H17O+ 2 177.1274 -7.93
178.0499 C10[13]CH10Cl+ 1 178.0505 -3.3
178.1315 C11[13]CH17O+ 1 178.1313 1.32
179.0244 C10H8ClO+ 1 179.0258 -7.7
179.0428 C11H10[37]Cl+ 1 179.0442 -7.47
179.061 C11H12Cl+ 1 179.0622 -6.66
179.0847 C14H11+ 2 179.0855 -4.83
180.0913 C8H17ClO2+ 2 180.0912 0.96
181.0223 C10H8[37]ClO+ 1 181.0234 -6.15
181.0398 C10H10ClO+ 1 181.0415 -9.12
181.0653 C13H9O+ 2 181.0648 2.8
181.0776 C11H14Cl+ 1 181.0779 -1.54
181.1009 C14H13+ 2 181.1012 -1.39
182.0447 C9[13]CH10ClO+ 1 182.0454 -3.63
182.1056 C8H19ClO2+ 2 182.1068 -6.51
183.038 C10H10[37]ClO+ 1 183.0391 -5.8
183.0557 C10H12ClO+ 1 183.0571 -7.87
183.0785 C7H16ClO3+ 2 183.0782 1.25
183.1158 C14H15+ 2 183.1168 -5.7
184.0874 C13H12O+ 2 184.0883 -4.63
184.1216 C13[13]CH15+ 1 184.1207 4.54
185.0542 C10H12[37]ClO+ 1 185.0547 -2.59
185.0946 C13H13O+ 2 185.0961 -7.97
185.1312 C8H22ClO2+ 2 185.1303 4.9
186.0997 C12[13]CH13O+ 1 186.1 -1.7
186.1345 C7[13]CH22ClO2+ 1 186.1342 1.87
187.0751 C12H11O2+ 1 187.0754 -1.6
187.1107 C13H15O+ 2 187.1117 -5.36
187.1474 C14H19+ 2 187.1481 -3.91
188.1149 C12[13]CH15O+ 1 188.1156 -4.15
189.0456 C12H10Cl+ 1 189.0466 -5.07
189.0901 C12H13O2+ 1 189.091 -4.72
189.1258 C13H17O+ 2 189.1274 -8.29
190.0481 C11[13]CH10Cl+ 1 190.0505 -12.59
190.1288 C12[13]CH17O+ 1 190.1313 -13.11
191.0246 C11H8ClO+ 1 191.0258 -6.63
191.0408 C12H10[37]Cl+ 1 191.0442 -17.69
191.0607 C12H12Cl+ 1 191.0622 -7.98
191.0818 C9H16ClO2+ 2 191.0833 -8.19
192.0647 C11[13]CH12Cl+ 1 192.0661 -7.32
192.0902 C9H17ClO2+ 2 192.0912 -4.87
193.0409 C11H10ClO+ 1 193.0415 -2.91
193.057 C12H12[37]Cl+ 1 193.0598 -14.3
193.0771 C12H14Cl+ 1 193.0779 -4.15
193.1004 C15H13+ 2 193.1012 -4.06
193.1236 C12H17O2+ 1 193.1223 6.83
194.0475 C11H11ClO+ 1 194.0493 -9.38
194.0832 C11[13]CH14Cl+ 1 194.0818 7.56
194.1057 C9H19ClO2+ 2 194.1068 -5.74
195.0385 C11H10[37]ClO+ 1 195.0391 -3.14
195.0555 C11H12ClO+ 1 195.0571 -8.26
195.0777 C8H16ClO3+ 2 195.0782 -2.93
195.1158 C15H15+ 2 195.1168 -5.28
196.0583 C10[13]CH12ClO+ 1 196.061 -13.8
196.0843 C8H17ClO3+ 2 196.0861 -8.99
196.1213 C9H21ClO2+ 2 196.1225 -6.04
197.0557 C11H12[37]ClO+ 1 197.0547 5.11
197.0949 C14H13O+ 2 197.0961 -6.25
197.1314 C15H17+ 2 197.1325 -5.53
198.1019 C13[13]CH13O+ 1 198.1 9.81
198.1369 C14[13]CH17+ 1 198.1364 2.39
199.1113 C14H15O+ 2 199.1117 -2.19
199.145 C9H24ClO2+ 2 199.1459 -4.54
200.116 C8H21ClO3+ 2 200.1174 -6.7
201.044 C13H10Cl+ 1 201.0466 -12.93
201.1264 C14H17O+ 2 201.1274 -4.77
202.1308 C13[13]CH17O+ 1 202.1313 -2.43
203.0611 C13H12Cl+ 1 203.0622 -5.37
203.1076 C13H15O2+ 1 203.1067 4.55
203.1433 C14H19O+ 2 203.143 1.39
204.0645 C12[13]CH12Cl+ 1 204.0661 -7.81
204.0897 C10H17ClO2+ 2 204.0912 -7.36
205.0414 C12H10ClO+ 1 205.0415 -0.12
205.0576 C13H12[37]Cl+ 1 205.0598 -10.52
205.0775 C13H14Cl+ 1 205.0779 -1.58
205.1 C10H18ClO2+ 2 205.099 4.99
205.1197 C13H17O2+ 1 205.1223 -12.76
206.0424 C11[13]CH10ClO+ 1 206.0454 -14.36
206.0818 C13H15Cl+ 1 206.0857 -18.91
206.1049 C10H19ClO2+ 2 206.1068 -9.3
207.0386 C12H10[37]ClO+ 1 207.0391 -2.23
207.0566 C12H12ClO+ 1 207.0571 -2.34
207.0751 C9H16ClO3+ 1 207.0782 -15.22
207.1153 C10H20ClO2+ 2 207.1146 3.39
208.0878 C15H12O+ 2 208.0883 -2.25
208.1215 C10H21ClO2+ 2 208.1225 -4.66
209.053 C12H12[37]ClO+ 1 209.0547 -8.05
209.0714 C12H14ClO+ 1 209.0728 -6.33
209.0948 C9H18ClO3+ 2 209.0939 4.08
209.1311 C10H22ClO2+ 2 209.1303 3.81
210.1025 C9H19ClO3+ 2 210.1017 3.89
210.1363 C10H23ClO2+ 2 210.1381 -8.68
211.1114 C15H15O+ 2 211.1117 -1.48
211.1471 C10H24ClO2+ 2 211.1459 5.43
212.1172 C14[13]CH15O+ 1 212.1156 7.37
212.1498 C9[13]CH24ClO2+ 1 212.1498 -0.18
213.048 C14H10Cl+ 1 213.0466 6.8
213.0888 C14H13O2+ 1 213.091 -10.56
213.1264 C15H17O+ 2 213.1274 -4.81
213.1616 C10H26ClO2+ 2 213.1616 0.22
215.0618 C14H12Cl+ 1 215.0622 -1.69
215.1056 C14H15O2+ 1 215.1067 -4.93
215.1437 C15H19O+ 2 215.143 3.01
216.0662 C14H13Cl+ 1 216.07 -17.56
217.041 C13H10ClO+ 1 217.0415 -2.25
217.0582 C14H12[37]Cl+ 1 217.0598 -7.59
217.0774 C14H14Cl+ 1 217.0779 -2
217.1 C11H18ClO2+ 2 217.099 4.59
217.1215 C14H17O2+ 1 217.1223 -3.58
217.1583 C15H21O+ 2 217.1587 -1.63
218.08 C13[13]CH14Cl+ 1 218.0818 -8.07
218.1082 C17H14+ 2 218.109 -3.64
219.0563 C13H12ClO+ 1 219.0571 -3.83
219.1171 C17H15+ 2 219.1168 1.35
220.0596 C12[13]CH12ClO+ 1 220.061 -6.25
220.097 C14H17Cl+ 1 220.1013 -19.63
220.1211 C11H21ClO2+ 2 220.1225 -6.14
221.0536 C13H12[37]ClO+ 1 221.0547 -4.85
221.0711 C13H14ClO+ 1 221.0728 -7.49
221.0947 C10H18ClO3+ 2 221.0939 3.57
221.1325 C17H17+ 2 221.1325 -0.05
222.0763 C12[13]CH14ClO+ 1 222.0767 -1.48
222.1 C10H19ClO3+ 2 222.1017 -7.59
222.1375 C11H23ClO2+ 2 222.1381 -2.66
223.0513 C12H12ClO2+ 2 223.052 -3.44
223.0695 C13H14[37]ClO+ 1 223.0704 -3.7
223.1111 C16H15O+ 2 223.1117 -2.66
223.1476 C17H19+ 2 223.1481 -2.55
224.1168 C10H21ClO3+ 2 224.1174 -2.55
224.1516 C16[13]CH19+ 1 224.152 -1.97
225.127 C16H17O+ 2 225.1274 -1.73
225.1637 C17H21+ 2 225.1638 -0.32
226.1314 C10H23ClO3+ 2 226.133 -7.34
227.0606 C15H12Cl+ 1 227.0622 -6.85
227.1037 C15H15O2+ 1 227.1067 -13.14
227.1416 C10H24ClO3+ 2 227.1408 3.39
227.1797 C17H23+ 2 227.1794 1.05
228.1816 C16[13]CH23+ 1 228.1833 -7.38
229.077 C15H14Cl+ 1 229.0779 -3.87
229.1239 C15H17O2+ 1 229.1223 6.74
230.1049 C12H19ClO2+ 2 230.1068 -8.26
231.0562 C14H12ClO+ 1 231.0571 -4.02
231.0918 C15H16Cl+ 1 231.0935 -7.47
231.1136 C12H20ClO2+ 2 231.1146 -4.43
232.0978 C15H17Cl+ 1 232.1013 -15.4
232.124 C18H16+ 2 232.1247 -2.62
233.073 C14H14ClO+ 1 233.0728 0.93
233.0901 C15H16[37]Cl+ 1 233.0911 -4.28
233.1106 C12H20[37]ClO2+ 1 233.1122 -7.1
233.1318 C18H17+ 2 233.1325 -2.86
234.1026 C11H19ClO3+ 2 234.1017 3.6
234.1391 C12H23ClO2+ 2 234.1381 4.28
235.0693 C14H14[37]ClO+ 1 235.0704 -4.61
235.088 C14H16ClO+ 1 235.0884 -1.98
235.1112 C17H15O+ 2 235.1117 -2.13
235.1476 C18H19+ 2 235.1481 -2.14
236.118 C11H21ClO3+ 2 236.1174 2.48
236.1537 C17[13]CH19+ 1 236.152 7.12
237.0883 C14H16[37]ClO+ 1 237.086 9.63
237.1262 C11H22ClO3+ 2 237.1252 4.02
237.163 C18H21+ 2 237.1638 -3.13
238.1339 C11H23ClO3+ 2 238.133 3.68
238.1651 C17[13]CH21+ 1 238.1677 -10.92
239.1414 C17H19O+ 2 239.143 -6.72
240.1492 C16[13]CH19O+ 1 240.1469 9.28
241.0765 C16H14Cl+ 1 241.0779 -5.55
241.1209 C16H17O2+ 1 241.1223 -5.97
241.1588 C17H21O+ 2 241.1587 0.37
242.0823 C16H15Cl+ 1 242.0857 -13.92
243.0571 C15H12ClO+ 1 243.0571 -0.27
243.0703 C16H14[37]Cl+ 1 243.0755 -21.23
243.0952 C16H16Cl+ 1 243.0935 7.07
243.1158 C19H15+ 2 243.1168 -4.07
243.1744 C17H23O+ 2 243.1743 0.38
244.0985 C16H17Cl+ 1 244.1013 -11.79
244.1216 C13H21ClO2+ 2 244.1225 -3.5
245.0719 C15H14ClO+ 1 245.0728 -3.62
245.1076 C16H18Cl+ 1 245.1092 -6.15
245.1316 C19H17+ 2 245.1325 -3.53
245.1895 C17H25O+ 1 245.19 -2.21
246.0782 C14[13]CH14ClO+ 1 246.0767 6.04
246.1048 C18H14O+ 2 246.1039 3.42
246.1396 C19H18+ 2 246.1403 -2.99
246.1945 C16[13]CH25O+ 1 246.1939 2.29
247.0696 C15H14[37]ClO+ 1 247.0704 -3.06
247.0863 C15H16ClO+ 1 247.0884 -8.46
247.1112 C18H15O+ 2 247.1117 -2.15
247.1467 C13H24ClO2+ 2 247.1459 3.07
248.1192 C18H16O+ 2 248.1196 -1.32
248.1537 C13H25ClO2+ 2 248.1538 -0.37
249.0851 C15H16[37]ClO+ 1 249.086 -3.84
249.0949 C17H13O2+ 1 249.091 15.61
249.1258 C12H22ClO3+ 2 249.1252 2.32
249.1628 C19H21+ 2 249.1638 -3.83
250.1334 C12H23ClO3+ 2 250.133 1.63
250.169 C13H27ClO2+ 2 250.1694 -1.55
251.1061 C17H15O2+ 1 251.1067 -2.38
251.142 C18H19O+ 2 251.143 -4.21
251.1779 C19H23+ 2 251.1794 -5.93
252.1482 C17[13]CH19O+ 1 252.1469 4.81
252.1837 C18[13]CH23+ 1 252.1833 1.42
253.0779 C17H14Cl+ 1 253.0779 0.18
253.1229 C17H17O2+ 1 253.1223 2.31
253.1578 C18H21O+ 2 253.1587 -3.64
253.1918 C19H25+ 1 253.1951 -12.78
254.1616 C17[13]CH21O+ 1 254.1626 -3.8
255.0929 C17H16Cl+ 1 255.0935 -2.41
255.1357 C17H19O2+ 1 255.138 -8.66
255.1732 C12H28ClO3+ 2 255.1721 4.07
256.1127 C16H16O3+ 1 256.1094 12.99
257.0696 C16H14ClO+ 1 257.0728 -12.3
257.0911 C13H18ClO3+ 2 257.0939 -10.89
257.1088 C17H18Cl+ 1 257.1092 -1.5
257.1322 C20H17+ 2 257.1325 -0.95
258.1122 C16[13]CH18Cl+ 1 258.1131 -3.48
258.1399 C20H18+ 2 258.1403 -1.5
259.0692 C16H14[37]ClO+ 1 259.0704 -4.49
259.0888 C16H16ClO+ 1 259.0884 1.64
259.1067 C17H18[37]Cl+ 1 259.1068 -0.07
259.12 C17H20Cl+ 1 259.1248 -18.41
259.1478 C20H19+ 2 259.1481 -1.29
260.0896 C18H12O2+ 1 260.0832 24.52
260.1201 C19H16O+ 2 260.1196 2.14
260.1548 C14H25ClO2+ 2 260.1538 4.16
261.084 C16H16[37]ClO+ 1 261.086 -7.85
261.1034 C16H18ClO+ 1 261.1041 -2.54
261.1272 C19H17O+ 2 261.1274 -0.72
261.1631 C20H21+ 2 261.1638 -2.55
262.1348 C19H18O+ 2 262.1352 -1.59
262.1674 C19[13]CH21+ 1 262.1677 -1.02
263.1424 C19H19O+ 2 263.143 -2.36
264.1482 C18[13]CH19O+ 1 264.1469 4.75
265.1206 C18H17O2+ 1 265.1223 -6.44
265.1573 C19H21O+ 2 265.1587 -5.35
265.1945 C20H25+ 1 265.1951 -1.99
266.1273 C18H18O2+ 1 266.1301 -10.54
266.1625 C18[13]CH21O+ 1 266.1626 -0.53
267.1366 C18H19O2+ 1 267.138 -4.96
267.1701 C13H28ClO3+ 2 267.1721 -7.51
268.096 C18H17Cl+ 1 268.1013 -19.91
268.178 C19H24O+ 1 268.1822 -15.43
269.0753 C17H14ClO+ 1 269.0728 9.32
269.1108 C18H18Cl+ 2 269.1092 6.12
269.1551 C18H21O2+ 1 269.1536 5.67
269.1906 C19H25O+ 1 269.19 2.33
270.112 C17[13]CH18Cl+ 1 270.1131 -3.95
270.139 C15H23ClO2+ 2 270.1381 3.4
271.0895 C17H16ClO+ 1 271.0884 3.91
271.1224 C18H20Cl+ 1 271.1248 -8.86
271.1475 C21H19+ 2 271.1481 -2.46
272.0966 C17H17ClO+ 1 272.0962 1.19
272.1268 C17[13]CH20Cl+ 1 272.1287 -7.12
273.1046 C17H18ClO+ 1 273.1041 2.01
273.1634 C21H21+ 2 273.1638 -1.29
274.1088 C17H19ClO+ 1 274.1119 -11.36
274.1375 C14H23ClO3+ 2 274.133 16.35
275.1196 C17H20ClO+ 1 275.1197 -0.5
275.1414 C14H24ClO3+ 2 275.1408 1.92
275.1788 C21H23+ 2 275.1794 -2.38
276.1251 C14H23[37]ClO3+ 1 276.1306 -20.02
276.1456 C13[13]CH24ClO3+ 1 276.1448 3.2
276.1828 C20[13]CH23+ 1 276.1833 -1.94
277.1161 C17H20[37]ClO+ 1 277.1173 -4.49
277.1585 C20H21O+ 2 277.1587 -0.87
277.195 C21H25+ 1 277.1951 -0.23
278.165 C14H27ClO3+ 2 278.1643 2.5
279.1733 C20H23O+ 2 279.1743 -3.62
280.1431 C19H20O2+ 1 280.1458 -9.73
280.1777 C19[13]CH23O+ 1 280.1782 -1.83
281.1048 C19H18Cl+ 1 281.1092 -15.32
281.1811 C18[13]C2H23O+ 1 281.1816 -1.61
283.0873 C18H16ClO+ 1 283.0884 -4.04
283.1248 C19H20Cl+ 1 283.1248 -0.08
284.093 C18H17ClO+ 1 284.0962 -11.27
285.1047 C18H18ClO+ 1 285.1041 2.12
285.1412 C19H22Cl+ 1 285.1405 2.54
285.1623 C22H21+ 2 285.1638 -5.11
286.1084 C18H19ClO+ 1 286.1119 -12.29
286.1693 C21[13]CH21+ 1 286.1677 5.59
287.0881 C17H16ClO2+ 1 287.0833 16.76
287.118 C18H20ClO+ 1 287.1197 -5.97
287.1509 C19H24Cl+ 1 287.1561 -18.03
288.1242 C18H21ClO+ 1 288.1275 -11.6
288.1483 C21H20O+ 2 288.1509 -8.9
289.1144 C18H20[37]ClO+ 1 289.1173 -10.24
289.1344 C18H22ClO+ 1 289.1354 -3.2
289.1525 C20[13]CH20O+ 1 289.1548 -8.02
290.1398 C17[13]CH22ClO+ 1 290.1393 1.82
291.1327 C18H22[37]ClO+ 1 291.133 -0.93
291.1709 C15H28ClO3+ 2 291.1721 -4.44
292.1808 C21H24O+ 1 292.1822 -4.58
293.1533 C20H21O2+ 1 293.1536 -1.14
293.1893 C21H25O+ 1 293.19 -2.33
294.1576 C19[13]CH21O2+ 1 294.1575 0.15
294.1939 C20[13]CH25O+ 1 294.1939 0.14
295.1238 C20H20Cl+ 1 295.1248 -3.4
295.1662 C20H23O2+ 1 295.1693 -10.4
295.2057 C21H27O+ 1 295.2056 0.33
296.1341 C20H21Cl+ 2 296.1326 4.84
296.1746 C20H24O2+ 1 296.1771 -8.39
296.2054 C20[13]CH27O+ 1 296.2095 -14.05
297.1046 C19H18ClO+ 1 297.1041 1.68
297.1416 C20H22Cl+ 2 297.1405 3.69
297.1848 C20H25O2+ 1 297.1849 -0.19
298.1144 C19H19ClO+ 1 298.1119 8.34
298.1439 C19[13]CH22Cl+ 1 298.1444 -1.58
298.1866 C19[13]CH25O2+ 1 298.1888 -7.57
299.1188 C19H20ClO+ 1 299.1197 -2.98
300.1257 C18[13]CH20ClO+ 1 300.1236 7.03
301.0989 C18H18ClO2+ 1 301.099 -0.33
301.1209 C19H20[37]ClO+ 1 301.1173 11.79
301.1345 C19H22ClO+ 1 301.1354 -2.94
302.1347 C18[13]CH22ClO+ 1 302.1393 -15.25
303.1747 C22H23O+ 2 303.1743 1.18
304.1776 C21[13]CH23O+ 1 304.1782 -2.19
305.1318 C18H22ClO2+ 1 305.1303 5.12
305.1845 C22H25O+ 1 305.19 -18.15
306.1607 C21H22O2+ 1 306.1614 -2.52
307.1672 C20[13]CH22O2+ 1 307.1653 6.23
311.1567 C21H24Cl+ 2 311.1561 1.92
311.1981 C21H27O2+ 1 311.2006 -7.99
312.203 C21H28O2+ 1 312.2084 -17.22
313.1347 C20H22ClO+ 1 313.1354 -2.15
314.1424 C20H23ClO+ 1 314.1432 -2.59
315.1492 C20H24ClO+ 1 315.151 -5.85
316.1438 C20H23[37]ClO+ 1 316.1408 9.59
317.1453 C20H24[37]ClO+ 1 317.1486 -10.38
321.1848 C22H25O2+ 1 321.1849 -0.38
322.1884 C21[13]CH25O2+ 1 322.1888 -1.2
323.1931 C20[13]C2H25O2+ 1 323.1922 2.75
324.1312 C21H21ClO+ 1 324.1275 11.13
329.1301 C20H22ClO2+ 1 329.1303 -0.46
329.1667 C21H26ClO+ 1 329.1667 0.13
330.1717 C20[13]CH26ClO+ 1 330.1706 3.33
331.1573 C21H26[37]ClO+ 1 331.1643 -21.05
332.1522 C20H25ClO2+ 1 332.1538 -4.8
333.1596 C20H26ClO2+ 1 333.1616 -5.87
334.1539 C20H25[37]ClO2+ 1 334.1514 7.6
335.1556 C20H26[37]ClO2+ 1 335.1592 -10.59
339.1513 C22H24ClO+ 1 339.151 0.93
339.1944 C22H27O3+ 1 339.1955 -3.06
340.153 C21[13]CH24ClO+ 1 340.1549 -5.6
340.2 C21[13]CH27O3+ 1 340.1994 1.91
341.1509 C22H24[37]ClO+ 1 341.1486 6.55
342.1388 C21H23ClO2+ 1 342.1381 1.88
357.1612 C22H26ClO2+ 1 357.1616 -1.2
358.1654 C21[13]CH26ClO2+ 1 358.1655 -0.27
359.1585 C22H26[37]ClO2+ 1 359.1592 -1.91
375.1721 C22H28ClO3+ 1 375.1721 -0.08
376.1752 C21[13]CH28ClO3+ 1 376.1761 -2.25
377.1695 C22H28[37]ClO3+ 1 377.1697 -0.63
PK$NUM_PEAK: 446
PK$PEAK: m/z int. rel.int.
115.0532 336 5
117.0699 844 13
119.0849 2620 41
120.0887 500 7
121.0644 1896 29
121.1004 1768 27
122.1031 324 5
123.08 1876 29
123.1157 632 9
125.096 712 11
127.0295 392 6
127.0741 352 5
128.0617 644 10
129.0688 2064 32
130.0764 556 8
131.0495 404 6
131.0851 4512 70
132.0868 544 8
133.0639 1084 16
133.1001 11680 183
134.1032 1704 26
135.0798 2592 40
135.1163 2012 31
137.0599 476 7
137.0954 1748 27
139.0285 360 5
141.0459 520 8
141.0694 1656 25
142.0767 1612 25
143.0436 452 7
143.0842 4932 77
144.0558 376 5
144.09 704 11
145.0648 2488 38
145.1002 7016 109
146.071 932 14
146.1036 972 15
147.079 4608 72
147.1154 14216 222
148.0837 592 9
148.1193 1856 29
149.0583 560 8
149.0952 3196 50
149.1315 416 6
150.0992 576 9
151.1101 2224 34
152.064 320 5
152.1122 320 5
153.0443 844 13
153.0672 408 6
153.0897 332 5
154.0757 428 6
155.025 980 15
155.0615 756 11
155.0849 3732 58
156.0912 900 14
157.0226 320 5
157.0414 540 8
157.0638 1112 17
157.0994 6164 96
158.0694 620 9
158.1045 612 9
159.0792 4788 75
159.1154 5880 92
160.0861 644 10
160.1211 900 14
161.095 2560 40
161.1311 1196 18
163.0303 408 6
163.1106 4360 68
164.1141 580 9
165.0459 952 14
165.069 604 9
165.1258 828 12
167.0251 1508 23
167.0587 360 5
167.0851 1428 22
168.0907 840 13
169.0403 1552 24
169.0614 836 13
169.1007 4500 70
170.0694 484 7
170.1052 788 12
171.0368 588 9
171.0795 3088 48
171.1158 4436 69
172.0851 656 10
172.1214 700 10
173.0942 3028 47
173.1324 1200 18
174.137 412 6
175.1103 12792 200
176.1147 1884 29
177.0454 3068 48
177.0925 348 5
177.126 2352 36
178.0499 400 6
178.1315 400 6
179.0244 1000 15
179.0428 1064 16
179.061 1572 24
179.0847 1244 19
180.0913 880 13
181.0223 440 6
181.0398 6980 109
181.0653 400 6
181.0776 1220 19
181.1009 4044 63
182.0447 752 11
182.1056 1128 17
183.038 1344 21
183.0557 2196 34
183.0785 2424 37
183.1158 6684 104
184.0874 1652 25
184.1216 1172 18
185.0542 668 10
185.0946 9156 143
185.1312 3304 51
186.0997 1284 20
186.1345 480 7
187.0751 1128 17
187.1107 3636 56
187.1474 760 11
188.1149 660 10
189.0456 2120 33
189.0901 580 9
189.1258 3328 52
190.0481 440 6
190.1288 744 11
191.0246 964 15
191.0408 968 15
191.0607 3248 50
191.0818 600 9
192.0647 592 9
192.0902 500 7
193.0409 2444 38
193.057 1156 18
193.0771 1236 19
193.1004 4472 70
193.1236 960 15
194.0475 532 8
194.0832 320 5
194.1057 1476 23
195.0385 552 8
195.0555 3000 47
195.0777 968 15
195.1158 6836 107
196.0583 488 7
196.0843 452 7
196.1213 2592 40
197.0557 668 10
197.0949 2756 43
197.1314 3764 58
198.1019 620 9
198.1369 1012 15
199.1113 2604 40
199.145 888 13
200.116 752 11
201.044 744 11
201.1264 4020 63
202.1308 804 12
203.0611 2512 39
203.1076 532 8
203.1433 920 14
204.0645 324 5
204.0897 380 5
205.0414 4108 64
205.0576 1024 16
205.0775 1228 19
205.1 2924 45
205.1197 432 6
206.0424 664 10
206.0818 340 5
206.1049 992 15
207.0386 1308 20
207.0566 2232 34
207.0751 824 12
207.1153 5732 89
208.0878 348 5
208.1215 2028 31
209.053 888 13
209.0714 816 12
209.0948 2240 35
209.1311 4808 75
210.1025 1076 16
210.1363 1416 22
211.1114 3200 50
211.1471 1504 23
212.1172 644 10
212.1498 320 5
213.048 392 6
213.0888 488 7
213.1264 2324 36
213.1616 612 9
215.0618 1396 21
215.1056 540 8
215.1437 416 6
216.0662 492 7
217.041 564 8
217.0582 620 9
217.0774 1884 29
217.1 1184 18
217.1215 360 5
217.1583 388 6
218.08 484 7
218.1082 928 14
219.0563 24848 389
219.1171 4528 70
220.0596 3276 51
220.097 368 5
220.1211 2292 35
221.0536 7068 110
221.0711 4284 67
221.0947 2152 33
221.1325 3892 61
222.0763 524 8
222.1 1204 18
222.1375 1416 22
223.0513 916 14
223.0695 984 15
223.1111 4208 65
223.1476 3284 51
224.1168 1264 19
224.1516 820 12
225.127 3340 52
225.1637 1160 18
226.1314 1256 19
227.0606 612 9
227.1037 1516 23
227.1416 1832 28
227.1797 1156 18
228.1816 320 5
229.077 1500 23
229.1239 492 7
230.1049 592 9
231.0562 892 13
231.0918 1724 27
231.1136 1156 18
232.0978 516 8
232.124 1728 27
233.073 1256 19
233.0901 948 14
233.1106 540 8
233.1318 5392 84
234.1026 464 7
234.1391 2684 42
235.0693 480 7
235.088 1296 20
235.1112 3568 55
235.1476 8516 133
236.118 2032 31
236.1537 2716 42
237.0883 500 7
237.1262 6656 104
237.163 4220 66
238.1339 2132 33
238.1651 1024 16
239.1414 4164 65
240.1492 828 12
241.0765 980 15
241.1209 764 11
241.1588 916 14
242.0823 368 5
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243.0952 1184 18
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243.1744 396 6
244.0985 752 11
244.1216 640 10
245.0719 6244 97
245.1076 2024 31
245.1316 2332 36
245.1895 5040 78
246.0782 928 14
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246.1396 2836 44
246.1945 1352 21
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247.0863 1464 22
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247.1467 6008 94
248.1192 1424 22
248.1537 2404 37
249.0851 488 7
249.0949 560 8
249.1258 3964 62
249.1628 7224 113
250.1334 2516 39
250.169 2960 46
251.1061 544 8
251.142 9640 151
251.1779 4624 72
252.1482 2232 34
252.1837 504 7
253.0779 620 9
253.1229 628 9
253.1578 3792 59
253.1918 468 7
254.1616 844 13
255.0929 1040 16
255.1357 532 8
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256.1127 364 5
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257.1322 524 8
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258.1399 360 5
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259.1067 948 14
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259.1478 3252 50
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260.1201 400 6
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261.1272 1952 30
261.1631 9620 150
262.1348 1872 29
262.1674 2792 43
263.1424 12152 190
264.1482 4016 62
265.1206 988 15
265.1573 4512 70
265.1945 800 12
266.1273 544 8
266.1625 1396 21
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267.1701 1032 16
268.096 340 5
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269.0753 592 9
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271.0895 1188 18
271.1224 1428 22
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273.1046 3784 59
273.1634 1484 23
274.1088 1728 27
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275.1196 1984 31
275.1414 2100 32
275.1788 4640 72
276.1251 828 12
276.1456 400 6
276.1828 1464 22
277.1161 824 12
277.1585 16104 252
277.195 1152 18
278.165 17112 268
279.1733 38120 597
280.1431 520 8
280.1777 6656 104
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281.1811 568 8
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286.1084 716 11
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288.1483 2300 36
289.1144 1592 24
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289.1525 800 12
290.1398 460 7
291.1327 716 11
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292.1808 560 8
293.1533 14728 230
293.1893 6048 94
294.1576 3248 50
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296.1341 672 10
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302.1347 616 9
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305.1318 332 5
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306.1607 5992 93
307.1672 1920 30
311.1567 488 7
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312.203 340 5
313.1347 16280 255
314.1424 13576 212
315.1492 12928 202
316.1438 4676 73
317.1453 2940 46
321.1848 63736 999
322.1884 12932 202
323.1931 1944 30
324.1312 480 7
329.1301 432 6
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330.1717 620 9
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332.1522 984 15
333.1596 1312 20
334.1539 444 6
335.1556 392 6
339.1513 3152 49
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340.153 1060 16
340.2 1340 21
341.1509 1312 20
342.1388 604 9
357.1612 17004 266
358.1654 3396 53
359.1585 4660 73
375.1721 56456 884
376.1752 14268 223
377.1695 16404 257
//
