ACCESSION: MSBNK-Athens_Univ-AU239604
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 375.1715
MS$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: splash10-01t9-0790000000-887e91deb8f789b5bb0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 2 115.0542 -9.4
116.0615 C9H8+ 2 116.0621 -5.03
117.0686 C3H14ClO2+ 2 117.0677 7.94
119.0469 C2H12ClO3+ 2 119.0469 -0.55
119.0846 C9H11+ 2 119.0855 -8
120.0876 C8[13]CH11+ 1 120.0894 -15.34
121.0637 C8H9O+ 2 121.0648 -9.37
121.1001 C9H13+ 2 121.1012 -8.85
122.0673 C7[13]CH9O+ 1 122.0687 -11.57
123.079 C2H16ClO3+ 2 123.0782 6.46
123.1156 C3H20ClO2+ 2 123.1146 7.91
125.0134 C7H6Cl+ 1 125.0153 -14.88
125.0954 C8H13O+ 2 125.0961 -5.78
127.0306 C7H8Cl+ 1 127.0309 -2.03
127.0526 C4H12ClO2+ 2 127.052 4.85
128.0609 C4H13ClO2+ 2 128.0599 8.31
129.0686 C4H14ClO2+ 2 129.0677 7.34
130.0762 C4H15ClO2+ 2 130.0755 5.12
131.0473 C3H12ClO3+ 2 131.0469 3.01
131.0847 C10H11+ 2 131.0855 -6.68
132.0545 C3H13ClO3+ 2 132.0548 -1.98
132.0872 C9[13]CH11+ 1 132.0894 -16.69
133.0635 C3H14ClO3+ 2 133.0626 6.66
133.0997 C10H13+ 2 133.1012 -10.8
134.103 C9[13]CH13+ 1 134.1051 -15.29
135.079 C3H16ClO3+ 2 135.0782 5.28
135.1158 C10H15+ 2 135.1168 -7.49
137.0941 C3H18ClO3+ 2 137.0939 1.58
139.0297 C8H8Cl+ 1 139.0309 -8.67
141.0089 C7H6ClO+ 1 141.0102 -8.93
141.0455 C8H10Cl+ 1 141.0466 -7.63
141.0691 C11H9+ 2 141.0699 -5.76
142.0759 C5H15ClO2+ 2 142.0755 2.86
143.0838 C5H16ClO2+ 2 143.0833 3.4
144.0559 C10H8O+ 2 144.057 -7.52
144.0891 C5H17ClO2+ 1 144.0912 -14.51
145.0632 C4H14ClO3+ 2 145.0626 4.4
145.0996 C11H13+ 2 145.1012 -10.72
146.0709 C4H15ClO3+ 2 146.0704 3.54
146.1051 C10[13]CH13+ 1 146.1051 -0.09
147.0789 C10H11O+ 2 147.0804 -10.54
147.1153 C11H15+ 2 147.1168 -10.2
148.0831 C9[13]CH11O+ 1 148.0843 -8.46
148.1183 C10[13]CH15+ 1 148.1207 -16.37
149.0571 C9H9O2+ 1 149.0597 -17.21
149.094 C4H18ClO3+ 2 149.0939 0.81
149.1307 C5H22ClO2+ 2 149.1303 2.61
151.0287 C9H8Cl+ 1 151.0309 -14.84
151.1109 C10H15O+ 2 151.1117 -5.57
152.0618 C12H8+ 2 152.0621 -1.95
153.0453 C9H10Cl+ 1 153.0466 -8.22
153.0681 C6H14ClO2+ 2 153.0677 2.95
154.0751 C6H15ClO2+ 2 154.0755 -2.75
155.0241 C8H8ClO+ 1 155.0258 -11.38
155.0587 C9H12Cl+ 1 155.0622 -22.4
155.0841 C6H16ClO2+ 2 155.0833 4.78
156.0911 C6H17ClO2+ 2 156.0912 -0.36
157.0627 C5H14ClO3+ 2 157.0626 0.53
157.0996 C12H13+ 2 157.1012 -10.3
158.0706 C5H15ClO3+ 2 158.0704 1.31
158.1048 C11[13]CH13+ 1 158.1051 -1.74
159.0786 C11H11O+ 2 159.0804 -11.66
159.1147 C12H15+ 2 159.1168 -13.44
160.0856 C10[13]CH11O+ 1 160.0843 7.65
160.1191 C11[13]CH15+ 1 160.1207 -10.18
161.0944 C5H18ClO3+ 2 161.0939 3.26
161.1313 C6H22ClO2+ 2 161.1303 6.13
162.0984 C5H19ClO3+ 1 162.1017 -20.28
163.0297 C10H8Cl+ 1 163.0309 -7.23
163.1111 C11H15O+ 2 163.1117 -3.88
164.0331 C9[13]CH8Cl+ 1 164.0348 -10.67
165.0451 C10H10Cl+ 1 165.0466 -8.59
165.0691 C13H9+ 2 165.0699 -4.9
165.1255 C5H22ClO3+ 2 165.1252 1.96
166.0757 C7H15ClO2+ 2 166.0755 1.33
167.025 C9H8ClO+ 1 167.0258 -5.02
167.0425 C10H10[37]Cl+ 1 167.0442 -9.81
167.0604 C10H12Cl+ 1 167.0622 -10.65
167.0832 C7H16ClO2+ 2 167.0833 -0.83
168.0537 C6H13ClO3+ 2 168.0548 -6.67
168.0912 C7H17ClO2+ 2 168.0912 0.03
169.0403 C9H10ClO+ 1 169.0415 -6.77
169.0635 C6H14ClO3+ 2 169.0626 5.17
169.0993 C7H18ClO2+ 2 169.099 1.68
170.0713 C6H15ClO3+ 2 170.0704 5.15
170.1061 C7H19ClO2+ 2 170.1068 -4.18
171.0384 C9H10[37]ClO+ 1 171.0391 -3.97
171.0784 C6H16ClO3+ 2 171.0782 1.14
171.1151 C7H20ClO2+ 2 171.1146 2.48
172.0854 C6H17ClO3+ 2 172.0861 -3.65
172.1185 C7H21ClO2+ 1 172.1225 -23
173.0939 C12H13O+ 2 173.0961 -12.43
173.1309 C7H22ClO2+ 2 173.1303 3.64
174.0987 C11[13]CH13O+ 1 174.1 -7.26
175.0292 C11H8Cl+ 1 175.0309 -9.71
175.0738 C11H11O2+ 1 175.0754 -8.9
175.11 C12H15O+ 2 175.1117 -9.92
176.036 C11H9Cl+ 1 176.0387 -15.39
176.1138 C11[13]CH15O+ 1 176.1156 -10.35
177.0263 C11H8[37]Cl+ 1 177.0285 -12.65
177.0451 C11H10Cl+ 1 177.0466 -8.04
177.1253 C6H22ClO3+ 2 177.1252 0.76
178.0157 C10H7ClO+ 1 178.018 -13.12
178.048 C10[13]CH10Cl+ 1 178.0505 -13.78
178.077 C14H10+ 2 178.0777 -4.07
179.0246 C10H8ClO+ 1 179.0258 -6.69
179.0424 C11H10[37]Cl+ 1 179.0442 -9.86
179.0607 C11H12Cl+ 1 179.0622 -8.53
179.0839 C8H16ClO2+ 2 179.0833 3.09
180.0907 C8H17ClO2+ 2 180.0912 -2.64
181.0222 C10H8[37]ClO+ 1 181.0234 -6.67
181.0403 C10H10ClO+ 1 181.0415 -6.65
181.0613 C7H14ClO3+ 2 181.0626 -7.02
181.0759 C11H14Cl+ 1 181.0779 -11
181.1 C8H18ClO2+ 2 181.099 5.61
182.042 C9[13]CH10ClO+ 1 182.0454 -18.5
182.0692 C7H15ClO3+ 2 182.0704 -6.86
182.1072 C8H19ClO2+ 2 182.1068 1.96
183.037 C10H10[37]ClO+ 1 183.0391 -11.24
183.0544 C10H12ClO+ 1 183.0571 -14.97
183.0781 C7H16ClO3+ 2 183.0782 -0.98
183.1153 C14H15+ 2 183.1168 -8.25
184.0868 C7H17ClO3+ 2 184.0861 3.79
184.1187 C13[13]CH15+ 1 184.1207 -10.8
185.0937 C13H13O+ 2 185.0961 -13.16
185.1307 C14H17+ 2 185.1325 -9.68
186.0993 C12[13]CH13O+ 1 186.1 -3.53
186.1332 C13[13]CH17+ 1 186.1364 -16.87
187.0736 C12H11O2+ 1 187.0754 -9.37
187.1097 C7H20ClO3+ 2 187.1095 0.58
187.1456 C8H24ClO2+ 2 187.1459 -2
188.0804 C12H12O2+ 1 188.0832 -15.03
188.1154 C7H21ClO3+ 2 188.1174 -10.32
189.0451 C12H10Cl+ 1 189.0466 -7.78
189.0875 C12H13O2+ 1 189.091 -18.3
189.1261 C7H22ClO3+ 2 189.1252 4.82
190.0739 C9H15ClO2+ 2 190.0755 -8.28
191.0247 C11H8ClO+ 1 191.0258 -5.88
191.0419 C12H10[37]Cl+ 1 191.0442 -12
191.0609 C12H12Cl+ 1 191.0622 -6.69
191.0838 C9H16ClO2+ 2 191.0833 2.49
192.0632 C11[13]CH12Cl+ 1 192.0661 -14.92
192.0911 C9H17ClO2+ 2 192.0912 -0.21
193.024 C11H8[37]ClO+ 1 193.0234 3.13
193.0386 C11H10ClO+ 1 193.0415 -15.08
193.0586 C12H12[37]Cl+ 1 193.0598 -6.34
193.0745 C12H14Cl+ 1 193.0779 -17.49
193.0994 C9H18ClO2+ 2 193.099 1.99
193.1198 C12H17O2+ 1 193.1223 -13.09
194.0461 C10[13]CH10ClO+ 1 194.0454 3.75
194.0735 C14H10O+ 2 194.0726 4.47
194.1064 C9H19ClO2+ 2 194.1068 -1.99
195.0374 C11H10[37]ClO+ 1 195.0391 -8.59
195.0556 C11H12ClO+ 1 195.0571 -7.83
195.0781 C8H16ClO3+ 2 195.0782 -0.86
195.1152 C9H20ClO2+ 2 195.1146 2.96
196.0865 C8H17ClO3+ 2 196.0861 2.04
196.1215 C9H21ClO2+ 2 196.1225 -4.92
197.0948 C8H18ClO3+ 2 197.0939 4.71
197.1321 C15H17+ 2 197.1325 -1.8
198.1004 C8H19ClO3+ 2 198.1017 -6.73
198.1362 C9H23ClO2+ 2 198.1381 -9.77
199.1107 C14H15O+ 2 199.1117 -5.44
199.1466 C9H24ClO2+ 2 199.1459 3.21
200.1165 C8H21ClO3+ 2 200.1174 -4.38
200.1495 C9H25ClO2+ 1 200.1538 -21.25
201.0452 C13H10Cl+ 1 201.0466 -6.73
201.1268 C14H17O+ 2 201.1274 -3.1
202.0778 C16H10+ 2 202.0777 0.64
202.129 C13[13]CH17O+ 1 202.1313 -11.53
203.0426 C13H10[37]Cl+ 1 203.0442 -7.74
203.0611 C13H12Cl+ 1 203.0622 -5.53
203.0845 C16H11+ 2 203.0855 -5.05
203.1424 C14H19O+ 2 203.143 -2.93
204.0309 C12H9ClO+ 1 204.0336 -13.56
204.0641 C12[13]CH12Cl+ 1 204.0661 -9.94
204.0912 C10H17ClO2+ 2 204.0912 0.27
205.0397 C12H10ClO+ 1 205.0415 -8.45
205.0766 C13H14Cl+ 1 205.0779 -5.88
205.0992 C10H18ClO2+ 2 205.099 1.26
206.0457 C12H11ClO+ 1 206.0493 -17.4
206.1064 C10H19ClO2+ 2 206.1068 -1.76
207.0369 C12H10[37]ClO+ 1 207.0391 -10.71
207.056 C12H12ClO+ 1 207.0571 -5.64
207.0773 C9H16ClO3+ 2 207.0782 -4.46
207.1153 C10H20ClO2+ 2 207.1146 3.35
208.0591 C11[13]CH12ClO+ 1 208.061 -9.2
208.0865 C9H17ClO3+ 2 208.0861 2.2
208.122 C10H21ClO2+ 2 208.1225 -2.03
209.0543 C12H12[37]ClO+ 1 209.0547 -2.08
209.0744 C9H16[37]ClO3+ 1 209.0758 -7.13
209.0945 C9H18ClO3+ 2 209.0939 3
209.1309 C10H22ClO2+ 2 209.1303 3.04
210.1015 C9H19ClO3+ 2 210.1017 -0.86
210.138 C10H23ClO2+ 2 210.1381 -0.68
211.11 C9H20ClO3+ 2 211.1095 2.36
211.1454 C16H19+ 2 211.1481 -13.06
212.1172 C9H21ClO3+ 2 212.1174 -0.69
212.1528 C15[13]CH19+ 1 212.152 3.56
213.126 C9H22ClO3+ 2 213.1252 3.87
214.1294 C9H23ClO3+ 1 214.133 -17.06
215.0608 C14H12Cl+ 1 215.0622 -6.54
215.0841 C11H16ClO2+ 2 215.0833 3.6
215.1396 C9H24ClO3+ 2 215.1408 -5.68
216.0914 C11H17ClO2+ 2 216.0912 1.3
217.0419 C13H10ClO+ 1 217.0415 2.21
217.0604 C14H12[37]Cl+ 1 217.0598 2.58
217.0762 C14H14Cl+ 1 217.0779 -7.64
217.0994 C11H18ClO2+ 2 217.099 2.07
218.0456 C13H11ClO+ 1 218.0493 -17.03
218.0804 C14H15Cl+ 1 218.0857 -24.35
218.1072 C11H19ClO2+ 2 218.1068 1.93
219.0556 C13H12ClO+ 1 219.0571 -6.78
219.0909 C14H16Cl+ 1 219.0935 -12.1
219.1153 C11H20ClO2+ 2 219.1146 2.95
220.0595 C12[13]CH12ClO+ 1 220.061 -6.91
220.0866 C10H17ClO3+ 2 220.0861 2.2
220.1225 C11H21ClO2+ 2 220.1225 0.3
221.0532 C13H12[37]ClO+ 1 221.0547 -7.05
221.0696 C13H14ClO+ 1 221.0728 -14.48
221.0932 C10H18ClO3+ 2 221.0939 -3.36
221.1302 C11H22ClO2+ 2 221.1303 -0.55
222.1022 C10H19ClO3+ 2 222.1017 2.06
222.1372 C11H23ClO2+ 2 222.1381 -3.92
223.067 C13H14[37]ClO+ 1 223.0704 -14.89
223.1099 C10H20ClO3+ 2 223.1095 1.64
223.1464 C11H24ClO2+ 2 223.1459 1.93
224.1163 C10H21ClO3+ 2 224.1174 -4.85
224.1525 C11H25ClO2+ 2 224.1538 -5.43
225.1263 C16H17O+ 2 225.1274 -4.65
225.164 C17H21+ 2 225.1638 0.87
226.1344 C15[13]CH17O+ 1 226.1313 13.55
227.0615 C15H12Cl+ 1 227.0622 -2.95
227.1056 C15H15O2+ 1 227.1067 -4.77
227.1413 C10H24ClO3+ 2 227.1408 1.99
227.1792 C17H23+ 2 227.1794 -1.2
228.0681 C15H13Cl+ 1 228.07 -8.6
229.0431 C14H10ClO+ 1 229.0415 7.12
229.0765 C15H14Cl+ 1 229.0779 -5.72
229.1009 C18H13+ 2 229.1012 -1.34
229.121 C15H17O2+ 1 229.1223 -5.73
230.0831 C14[13]CH14Cl+ 1 230.0818 5.73
230.0895 C15H15Cl+ 2 230.0857 16.44
230.1053 C12H19ClO2+ 2 230.1068 -6.71
231.0559 C14H12ClO+ 1 231.0571 -5.1
231.07 C15H14[37]Cl+ 1 231.0755 -23.67
231.0909 C15H16Cl+ 1 231.0935 -11.11
231.1143 C12H20ClO2+ 2 231.1146 -1.32
232.0898 C17H12O+ 2 232.0883 6.63
232.1226 C12H21ClO2+ 2 232.1225 0.56
233.0725 C14H14ClO+ 1 233.0728 -1.21
233.0952 C17H13O+ 2 233.0961 -3.85
233.1303 C12H22ClO2+ 2 233.1303 0.27
234.1033 C17H14O+ 2 234.1039 -2.68
234.1381 C12H23ClO2+ 2 234.1381 -0.18
235.0855 C14H16ClO+ 1 235.0884 -12.21
235.1114 C17H15O+ 2 235.1117 -1.46
235.1467 C18H19+ 2 235.1481 -5.97
236.1173 C11H21ClO3+ 2 236.1174 -0.3
236.1526 C17[13]CH19+ 1 236.152 2.4
237.1267 C17H17O+ 2 237.1274 -3.08
237.162 C12H26ClO2+ 2 237.1616 1.94
238.1324 C11H23ClO3+ 2 238.133 -2.44
238.1631 C11[13]CH26ClO2+ 1 238.1655 -9.91
239.1011 C16H15O2+ 1 239.1067 -23.06
239.1425 C17H19O+ 2 239.143 -2.15
240.1488 C16[13]CH19O+ 1 240.1469 7.83
241.0772 C16H14Cl+ 1 241.0779 -2.91
241.1018 C19H13+ 2 241.1012 2.51
241.1552 C11H26ClO3+ 2 241.1565 -5.39
242.1591 C11H27ClO3+ 1 242.1643 -21.38
243.0557 C15H12ClO+ 1 243.0571 -5.87
243.0707 C16H14[37]Cl+ 1 243.0755 -19.35
243.093 C16H16Cl+ 1 243.0935 -2.17
243.1167 C19H15+ 2 243.1168 -0.57
244.0992 C16H17Cl+ 1 244.1013 -8.81
244.1225 C13H21ClO2+ 2 244.1225 0.31
245.0731 C15H14ClO+ 1 245.0728 1.51
245.1073 C16H18Cl+ 1 245.1092 -7.41
245.1317 C19H17+ 2 245.1325 -3.11
245.1889 C17H25O+ 1 245.19 -4.27
246.0753 C15H15ClO+ 1 246.0806 -21.52
246.1004 C12H19ClO3+ 2 246.1017 -5.35
246.1383 C13H23ClO2+ 2 246.1381 0.94
246.193 C16[13]CH25O+ 1 246.1939 -3.62
247.0687 C15H14[37]ClO+ 1 247.0704 -6.79
247.0887 C15H16ClO+ 1 247.0884 1.01
247.1098 C12H20ClO3+ 2 247.1095 0.89
247.1456 C13H24ClO2+ 2 247.1459 -1.19
248.1162 C12H21ClO3+ 2 248.1174 -4.55
248.1535 C13H25ClO2+ 2 248.1538 -1.03
249.1257 C12H22ClO3+ 2 249.1252 1.94
249.163 C19H21+ 2 249.1638 -3.05
250.1334 C12H23ClO3+ 2 250.133 1.55
250.1685 C13H27ClO2+ 2 250.1694 -3.6
251.1414 C18H19O+ 2 251.143 -6.34
251.1793 C19H23+ 2 251.1794 -0.34
252.1484 C17[13]CH19O+ 1 252.1469 5.61
252.1812 C18[13]CH23+ 1 252.1833 -8.55
253.077 C17H14Cl+ 1 253.0779 -3.2
253.1212 C17H17O2+ 1 253.1223 -4.17
253.1574 C18H21O+ 2 253.1587 -4.95
254.1673 C17[13]CH21O+ 1 254.1626 18.67
255.0577 C16H12ClO+ 1 255.0571 2.28
255.091 C17H16Cl+ 1 255.0935 -9.96
255.1149 C14H20ClO2+ 2 255.1146 1.06
255.1747 C18H23O+ 2 255.1743 1.24
256.1006 C17H17Cl+ 1 256.1013 -2.66
257.0708 C16H14ClO+ 1 257.0728 -7.79
257.1081 C17H18Cl+ 1 257.1092 -3.95
257.1328 C20H17+ 2 257.1325 1.26
258.0842 C16H15ClO+ 1 258.0806 13.8
258.1378 C14H23ClO2+ 2 258.1381 -1.37
259.0714 C18H11O2+ 1 259.0754 -15.13
259.0881 C16H16ClO+ 1 259.0884 -1.32
259.1093 C13H20ClO3+ 2 259.1095 -1.12
259.1479 C20H19+ 2 259.1481 -0.99
260.0951 C16H17ClO+ 1 260.0962 -4.4
260.117 C13H21ClO3+ 2 260.1174 -1.55
260.1546 C14H25ClO2+ 2 260.1538 3.11
261.0973 C18H13O2+ 1 261.091 24.23
261.1058 C13H20[37]ClO3+ 1 261.1071 -5.29
261.1252 C13H22ClO3+ 2 261.1252 0.08
261.1626 C20H21+ 2 261.1638 -4.32
262.1325 C13H23ClO3+ 2 262.133 -2
262.1671 C19[13]CH21+ 1 262.1677 -2.06
263.1417 C19H19O+ 2 263.143 -5.15
264.1111 C18H16O2+ 1 264.1145 -12.87
264.1464 C18[13]CH19O+ 1 264.1469 -2.14
265.1205 C18H17O2+ 1 265.1223 -6.84
265.1566 C19H21O+ 2 265.1587 -7.86
266.1253 C18H18O2+ 1 266.1301 -18.17
266.1615 C18[13]CH21O+ 1 266.1626 -4.07
267.0924 C18H16Cl+ 1 267.0935 -4.01
267.1383 C18H19O2+ 1 267.138 1.22
267.1712 C13H28ClO3+ 2 267.1721 -3.38
269.0732 C17H14ClO+ 1 269.0728 1.56
269.1064 C18H18Cl+ 1 269.1092 -10.15
269.1276 C15H22ClO2+ 2 269.1303 -9.9
270.1388 C15H23ClO2+ 2 270.1381 2.65
271.0867 C17H16ClO+ 1 271.0884 -6.27
271.1222 C18H20Cl+ 1 271.1248 -9.49
271.1461 C15H24ClO2+ 2 271.1459 0.67
272.0945 C17H17ClO+ 1 272.0962 -6.3
272.1456 C17H20O3+ 1 272.1407 17.91
273.1029 C17H18ClO+ 1 273.1041 -4.26
273.1271 C20H17O+ 2 273.1274 -0.96
273.1623 C15H26ClO2+ 2 273.1616 2.6
274.1113 C17H19ClO+ 1 274.1119 -2.24
274.1343 C14H23ClO3+ 2 274.133 4.58
275.1015 C17H18[37]ClO+ 1 275.1017 -0.66
275.117 C17H20ClO+ 1 275.1197 -9.77
275.1429 C20H19O+ 2 275.143 -0.6
275.1785 C21H23+ 2 275.1794 -3.4
276.1266 C14H23[37]ClO3+ 1 276.1306 -14.66
276.1471 C14H25ClO3+ 2 276.1487 -5.62
276.182 C20[13]CH23+ 1 276.1833 -4.91
277.1571 C14H26ClO3+ 2 277.1565 2.29
278.1284 C19H18O2+ 1 278.1301 -6.19
278.1642 C14H27ClO3+ 2 278.1643 -0.52
279.1732 C20H23O+ 2 279.1743 -4.14
280.1764 C19[13]CH23O+ 1 280.1782 -6.52
281.1085 C19H18Cl+ 1 281.1092 -2.38
281.1535 C19H21O2+ 1 281.1536 -0.21
281.18 C18[13]C2H23O+ 1 281.1816 -5.54
283.0905 C18H16ClO+ 1 283.0884 7.31
283.1026 C15H20ClO3+ 1 283.1095 -24.4
283.1231 C19H20Cl+ 1 283.1248 -6.02
285.1025 C18H18ClO+ 1 285.1041 -5.58
285.1667 C22H21+ 2 285.1638 10.16
286.1042 C20H14O2+ 1 286.0988 18.74
286.1673 C16H27ClO2+ 2 286.1694 -7.38
287.1192 C18H20ClO+ 1 287.1197 -1.68
288.1258 C18H21ClO+ 1 288.1275 -5.88
288.1487 C15H25ClO3+ 2 288.1487 0.24
289.1161 C18H20[37]ClO+ 1 289.1173 -4.06
289.1328 C18H22ClO+ 1 289.1354 -8.89
289.1533 C15H26ClO3+ 2 289.1565 -11.17
291.1357 C20H19O2+ 1 291.138 -7.62
292.1466 C20H20O2+ 1 292.1458 2.66
293.1523 C20H21O2+ 1 293.1536 -4.46
293.1897 C21H25O+ 1 293.19 -1.09
294.1567 C19[13]CH21O2+ 1 294.1575 -2.63
294.1963 C21H26O+ 1 294.1978 -5.02
295.1199 C20H20Cl+ 1 295.1248 -16.5
295.1667 C20H23O2+ 1 295.1693 -8.76
295.2022 C21H27O+ 1 295.2056 -11.51
296.1319 C20H21Cl+ 1 296.1326 -2.37
296.173 C20H24O2+ 1 296.1771 -13.66
297.0991 C19H18ClO+ 1 297.1041 -16.85
297.1387 C20H22Cl+ 1 297.1405 -5.99
297.1883 C20H25O2+ 1 297.1849 11.58
298.1112 C19H19ClO+ 1 298.1119 -2.24
299.118 C19H20ClO+ 1 299.1197 -5.77
300.1206 C18[13]CH20ClO+ 1 300.1236 -10.02
301.1173 C19H20[37]ClO+ 1 301.1173 -0.04
303.1368 C21H19O2+ 1 303.138 -3.77
303.1729 C22H23O+ 2 303.1743 -4.62
304.1801 C21[13]CH23O+ 1 304.1782 6.05
306.1602 C21H22O2+ 1 306.1614 -3.92
307.1681 C21H23O2+ 1 307.1693 -3.7
313.1341 C20H22ClO+ 1 313.1354 -4.09
314.1416 C20H23ClO+ 1 314.1432 -5.01
315.1452 C20H24ClO+ 2 315.151 -18.4
316.1388 C20H23[37]ClO+ 1 316.1408 -6.23
317.1501 C20H24[37]ClO+ 1 317.1486 4.57
321.1834 C22H25O2+ 1 321.1849 -4.61
322.1884 C21[13]CH25O2+ 1 322.1888 -1.25
323.1942 C20[13]C2H25O2+ 1 323.1922 6.2
329.1656 C21H26ClO+ 1 329.1667 -3.33
332.1512 C20H25ClO2+ 1 332.1538 -7.8
339.1458 C22H24ClO+ 1 339.151 -15.33
339.1969 C22H27O3+ 1 339.1955 4.26
340.2014 C22H28O3+ 1 340.2033 -5.56
357.1602 C22H26ClO2+ 1 357.1616 -3.82
375.1721 C22H28ClO3+ 1 375.1721 -0.08
377.1688 C22H28[37]ClO3+ 1 377.1697 -2.57
PK$NUM_PEAK: 417
PK$PEAK: m/z int. rel.int.
115.0531 1540 64
116.0615 580 24
117.0686 2192 91
119.0469 400 16
119.0846 4392 183
120.0876 552 23
121.0637 2892 120
121.1001 1756 73
122.0673 340 14
123.079 1496 62
123.1156 364 15
125.0134 312 13
125.0954 308 12
127.0306 440 18
127.0526 448 18
128.0609 3488 145
129.0686 4168 173
130.0762 1444 60
131.0473 1392 58
131.0847 8368 348
132.0545 340 14
132.0872 1152 48
133.0635 2456 102
133.0997 13688 570
134.103 1036 43
135.079 2192 91
135.1158 1776 74
137.0941 896 37
139.0297 876 36
141.0089 424 17
141.0455 688 28
141.0691 2924 121
142.0759 5680 236
143.0838 7660 319
144.0559 852 35
144.0891 1744 72
145.0632 6012 250
145.0996 9680 403
146.0709 1780 74
146.1051 1096 45
147.0789 4212 175
147.1153 12356 515
148.0831 628 26
148.1183 1220 50
149.0571 300 12
149.094 2232 93
149.1307 304 12
151.0287 760 31
151.1109 1780 74
152.0618 508 21
153.0453 792 33
153.0681 1928 80
154.0751 1200 50
155.0241 1268 52
155.0587 1504 62
155.0841 7760 323
156.0911 3088 128
157.0627 2788 116
157.0996 9476 395
158.0706 1792 74
158.1048 1904 79
159.0786 5516 229
159.1147 5168 215
160.0856 1044 43
160.1191 756 31
161.0944 2464 102
161.1313 808 33
162.0984 600 25
163.0297 1548 64
163.1111 1960 81
164.0331 300 12
165.0451 1644 68
165.0691 2276 94
165.1255 448 18
166.0757 1240 51
167.025 1316 54
167.0425 428 17
167.0604 632 26
167.0832 3848 160
168.0537 400 16
168.0912 2504 104
169.0403 1328 55
169.0635 1344 56
169.0993 7008 292
170.0713 1152 48
170.1061 1900 79
171.0384 452 18
171.0784 5392 224
171.1151 3872 161
172.0854 1564 65
172.1185 1104 46
173.0939 2752 114
173.1309 1408 58
174.0987 668 27
175.0292 792 33
175.0738 448 18
175.11 7468 311
176.036 308 12
176.1138 1260 52
177.0263 312 13
177.0451 5132 213
177.1253 1140 47
178.0157 316 13
178.048 408 17
178.077 796 33
179.0246 1180 49
179.0424 1232 51
179.0607 860 35
179.0839 4424 184
180.0907 2248 93
181.0222 520 21
181.0403 3992 166
181.0613 844 35
181.0759 616 25
181.1 6364 265
182.042 596 24
182.0692 616 25
182.1072 2276 94
183.037 1596 66
183.0544 844 35
183.0781 3372 140
183.1153 6872 286
184.0868 3748 156
184.1187 1656 69
185.0937 9092 379
185.1307 3032 126
186.0993 1580 65
186.1332 592 24
187.0736 816 34
187.1097 2460 102
187.1456 512 21
188.0804 416 17
188.1154 648 27
189.0451 2616 109
189.0875 588 24
189.1261 1340 55
190.0739 488 20
191.0247 3680 153
191.0419 600 25
191.0609 3400 141
191.0838 1588 66
192.0632 640 26
192.0911 1520 63
193.024 928 38
193.0386 2604 108
193.0586 824 34
193.0745 648 27
193.0994 6872 286
193.1198 492 20
194.0461 504 21
194.0735 776 32
194.1064 3268 136
195.0374 664 27
195.0556 1240 51
195.0781 2612 108
195.1152 8976 374
196.0865 1496 62
196.1215 3832 159
197.0948 3112 129
197.1321 3556 148
198.1004 1004 41
198.1362 1344 56
199.1107 2556 106
199.1466 880 36
200.1165 748 31
200.1495 364 15
201.0452 1284 53
201.1268 1740 72
202.0778 592 24
202.129 372 15
203.0426 364 15
203.0611 2892 120
203.0845 1280 53
203.1424 508 21
204.0309 376 15
204.0641 596 24
204.0912 1432 59
205.0397 3280 136
205.0766 1284 53
205.0992 4604 191
206.0457 1004 41
206.1064 2844 118
207.0369 1336 55
207.056 1960 81
207.0773 812 33
207.1153 8676 361
208.0591 396 16
208.0865 2104 87
208.122 3800 158
209.0543 856 35
209.0744 308 12
209.0945 5388 224
209.1309 5852 243
210.1015 2456 102
210.138 2116 88
211.11 2684 111
211.1454 1896 79
212.1172 796 33
212.1528 388 16
213.126 1272 53
214.1294 388 16
215.0608 1396 58
215.0841 540 22
215.1396 468 19
216.0914 572 23
217.0419 596 24
217.0604 464 19
217.0762 1796 74
217.0994 2712 113
218.0456 320 13
218.0804 532 22
218.1072 2684 111
219.0556 12492 520
219.0909 1396 58
219.1153 6288 262
220.0595 1824 76
220.0866 892 37
220.1225 3192 133
221.0532 3684 153
221.0696 2312 96
221.0932 3500 145
221.1302 6668 277
222.1022 2504 104
222.1372 2740 114
223.067 664 27
223.1099 7016 292
223.1464 3472 144
224.1163 2644 110
224.1525 1128 47
225.1263 3044 126
225.164 1016 42
226.1344 776 32
227.0615 708 29
227.1056 1000 41
227.1413 948 39
227.1792 784 32
228.0681 312 13
229.0431 392 16
229.0765 1572 65
229.1009 988 41
229.121 364 15
230.0831 340 14
230.0895 484 20
230.1053 1292 53
231.0559 736 30
231.07 336 14
231.0909 1564 65
231.1143 2952 123
232.0898 808 33
232.1226 4064 169
233.0725 768 32
233.0952 1348 56
233.1303 6948 289
234.1033 1108 46
234.1381 3072 128
235.0855 672 28
235.1114 4628 192
235.1467 9968 415
236.1173 4312 179
236.1526 2924 121
237.1267 6884 286
237.162 3472 144
238.1324 2492 103
238.1631 752 31
239.1011 364 15
239.1425 2404 100
240.1488 552 23
241.0772 1004 41
241.1018 328 13
241.1552 564 23
242.1591 300 12
243.0557 396 16
243.0707 432 18
243.093 1232 51
243.1167 700 29
244.0992 684 28
244.1225 1112 46
245.0731 1488 62
245.1073 1432 59
245.1317 3532 147
245.1889 2276 94
246.0753 788 32
246.1004 696 29
246.1383 3144 131
246.193 472 19
247.0687 668 27
247.0887 692 28
247.1098 1624 67
247.1456 3788 157
248.1162 2100 87
248.1535 1804 75
249.1257 5632 234
249.163 4488 187
250.1334 4124 171
250.1685 3572 148
251.1414 7444 310
251.1793 3620 150
252.1484 2212 92
252.1812 976 40
253.077 324 13
253.1212 528 22
253.1574 2708 112
254.1673 596 24
255.0577 332 13
255.091 868 36
255.1149 608 25
255.1747 372 15
256.1006 456 19
257.0708 728 30
257.1081 956 39
257.1328 552 23
258.0842 368 15
258.1378 564 23
259.0714 504 21
259.0881 1268 52
259.1093 896 37
259.1479 2420 100
260.0951 364 15
260.117 664 27
260.1546 3440 143
261.0973 432 18
261.1058 504 21
261.1252 1436 59
261.1626 6392 266
262.1325 2936 122
262.1671 1584 66
263.1417 23952 998
264.1111 432 18
264.1464 5844 243
265.1205 364 15
265.1566 2988 124
266.1253 328 13
266.1615 840 35
267.0924 396 16
267.1383 316 13
267.1712 440 18
269.0732 332 13
269.1064 1104 46
269.1276 396 16
270.1388 1068 44
271.0867 1220 50
271.1222 692 28
271.1461 476 19
272.0945 1024 42
272.1456 368 15
273.1029 1568 65
273.1271 1184 49
273.1623 392 16
274.1113 828 34
274.1343 1000 41
275.1015 520 21
275.117 992 41
275.1429 880 36
275.1785 1720 71
276.1266 420 17
276.1471 512 21
276.182 460 19
277.1571 12148 506
278.1284 620 25
278.1642 10280 428
279.1732 23964 999
280.1764 4236 176
281.1085 592 24
281.1535 480 20
281.18 564 23
283.0905 376 15
283.1026 388 16
283.1231 348 14
285.1025 944 39
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286.1042 488 20
286.1673 444 18
287.1192 1304 54
288.1258 644 26
288.1487 1408 58
289.1161 428 17
289.1328 768 32
289.1533 840 35
291.1357 724 30
292.1466 412 17
293.1523 7336 305
293.1897 1368 57
294.1567 1720 71
294.1963 736 30
295.1199 312 13
295.1667 384 16
295.2022 528 22
296.1319 504 21
296.173 468 19
297.0991 336 14
297.1387 696 29
297.1883 496 20
298.1112 352 14
299.118 3444 143
300.1206 984 41
301.1173 1132 47
303.1368 304 12
303.1729 3004 125
304.1801 760 31
306.1602 2544 106
307.1681 1020 42
313.1341 4732 197
314.1416 3980 165
315.1452 2256 94
316.1388 1280 53
317.1501 584 24
321.1834 7328 305
322.1884 2276 94
323.1942 300 12
329.1656 380 15
332.1512 568 23
339.1458 560 23
339.1969 460 19
340.2014 332 13
357.1602 752 31
375.1721 1168 48
377.1688 576 24
//
