ACCESSION: MSBNK-Athens_Univ-AU239605
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.090 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$FOCUSED_ION: BASE_PEAK 375.1722
MS$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: splash10-01sl-0970000000-038b11625340a9daa5c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 2 115.0542 -4.85
116.0583 C3H13ClO2+ 1 116.0599 -13.5
117.0691 C9H9+ 2 117.0699 -6.42
118.0714 C8[13]CH9+ 1 118.0738 -20.06
119.0845 C9H11+ 2 119.0855 -8.48
120.0886 C3H17ClO2+ 1 120.0912 -21.27
121.0645 C8H9O+ 2 121.0648 -2.41
121.1011 C9H13+ 2 121.1012 -0.95
122.0674 C7[13]CH9O+ 1 122.0687 -10.96
123.0793 C2H16ClO3+ 2 123.0782 8.79
125.0157 C7H6Cl+ 1 125.0153 3.41
127.0292 C7H8Cl+ 1 127.0309 -13.71
127.0523 C4H12ClO2+ 2 127.052 2.18
128.061 C10H8+ 2 128.0621 -8.43
129.0687 C4H14ClO2+ 2 129.0677 7.59
130.0756 C4H15ClO2+ 2 130.0755 0.4
131.0479 C3H12ClO3+ 2 131.0469 6.9
131.0845 C10H11+ 2 131.0855 -8.12
132.0547 C3H13ClO3+ 2 132.0548 -0.24
132.0884 C9[13]CH11+ 1 132.0894 -7.62
133.064 C9H9O+ 2 133.0648 -5.84
133.1002 C10H13+ 2 133.1012 -7.09
134.0718 C9H10O+ 2 134.0726 -6.01
134.1038 C9[13]CH13+ 1 134.1051 -9.69
135.0797 C9H11O+ 2 135.0804 -5.56
135.1165 C10H15+ 2 135.1168 -2.76
137.0938 C3H18ClO3+ 2 137.0939 -0.45
139.0298 C8H8Cl+ 1 139.0309 -7.74
141.0688 C11H9+ 2 141.0699 -7.47
142.0764 C5H15ClO2+ 2 142.0755 6.24
143.0838 C5H16ClO2+ 2 143.0833 3.13
144.0562 C10H8O+ 2 144.057 -5.59
144.091 C5H17ClO2+ 2 144.0912 -1.35
145.0631 C4H14ClO3+ 2 145.0626 3.73
145.0996 C11H13+ 2 145.1012 -11.03
146.0712 C4H15ClO3+ 2 146.0704 5.4
146.1047 C10[13]CH13+ 1 146.1051 -2.49
147.0798 C10H11O+ 2 147.0804 -4.65
147.1155 C11H15+ 2 147.1168 -9.1
148.0866 C4H17ClO3+ 2 148.0861 3.67
148.1192 C10[13]CH15+ 1 148.1207 -10.11
149.0576 C9H9O2+ 1 149.0597 -14.26
149.0955 C10H13O+ 2 149.0961 -3.68
150.099 C9[13]CH13O+ 1 150.1 -6.65
151.0292 C9H8Cl+ 1 151.0309 -11.5
151.1105 C4H20ClO3+ 2 151.1095 6.09
152.0612 C12H8+ 2 152.0621 -5.67
153.0462 C9H10Cl+ 1 153.0466 -2.36
153.0684 C6H14ClO2+ 2 153.0677 4.44
154.0762 C6H15ClO2+ 2 154.0755 4.26
155.0241 C8H8ClO+ 1 155.0258 -11.15
155.0593 C9H12Cl+ 1 155.0622 -18.47
155.0843 C6H16ClO2+ 2 155.0833 6.15
156.0914 C6H17ClO2+ 2 156.0912 1.26
157.0632 C5H14ClO3+ 2 157.0626 3.69
157.0998 C6H18ClO2+ 2 157.099 5.11
158.071 C5H15ClO3+ 2 158.0704 3.7
158.1048 C6H19ClO2+ 1 158.1068 -12.7
159.079 C5H16ClO3+ 2 159.0782 4.95
159.1151 C12H15+ 2 159.1168 -10.54
160.0858 C5H17ClO3+ 2 160.0861 -1.56
160.1207 C11[13]CH15+ 1 160.1207 -0.35
161.0945 C5H18ClO3+ 2 161.0939 3.66
161.1326 C12H17+ 2 161.1325 0.62
162.0209 C10H7Cl+ 1 162.0231 -13.35
163.0285 C10H8Cl+ 1 163.0309 -14.45
163.1117 C11H15O+ 2 163.1117 -0.33
165.0275 C10H8[37]Cl+ 1 165.0285 -6.12
165.0451 C10H10Cl+ 1 165.0466 -9.08
165.0685 C7H14ClO2+ 2 165.0677 5.18
166.0756 C7H15ClO2+ 2 166.0755 0.26
167.0272 C9H8ClO+ 1 167.0258 8.18
167.0839 C7H16ClO2+ 2 167.0833 3.58
168.0556 C6H13ClO3+ 2 168.0548 4.66
168.0922 C7H17ClO2+ 2 168.0912 5.98
169.041 C9H10ClO+ 1 169.0415 -2.86
169.0634 C6H14ClO3+ 2 169.0626 4.5
169.0996 C7H18ClO2+ 2 169.099 3.54
170.0703 C6H15ClO3+ 2 170.0704 -0.85
170.1061 C7H19ClO2+ 2 170.1068 -4.06
171.079 C6H16ClO3+ 2 171.0782 4.2
171.1155 C7H20ClO2+ 2 171.1146 5.34
172.0859 C6H17ClO3+ 2 172.0861 -0.88
172.119 C7H21ClO2+ 1 172.1225 -19.9
173.0952 C12H13O+ 2 173.0961 -5.19
173.1303 C7H22ClO2+ 2 173.1303 0.25
174.101 C11[13]CH13O+ 1 174.1 5.64
175.0306 C11H8Cl+ 1 175.0309 -1.82
175.1097 C12H15O+ 2 175.1117 -11.46
176.0379 C11H9Cl+ 1 176.0387 -4.81
176.1147 C11[13]CH15O+ 1 176.1156 -5.48
177.0447 C11H10Cl+ 1 177.0466 -10.6
177.0696 C14H9+ 2 177.0699 -1.54
177.1285 C12H17O+ 2 177.1274 6.17
178.0158 C10H7ClO+ 1 178.018 -12.5
178.0487 C10[13]CH10Cl+ 1 178.0505 -9.72
178.0764 C8H15ClO2+ 2 178.0755 5.2
179.0259 C10H8ClO+ 1 179.0258 0.61
179.0437 C11H10[37]Cl+ 1 179.0442 -2.8
179.0604 C11H12Cl+ 1 179.0622 -10.31
179.0839 C8H16ClO2+ 2 179.0833 3.44
180.0917 C8H17ClO2+ 2 180.0912 3.13
181.0247 C10H8[37]ClO+ 1 181.0234 7.02
181.0409 C10H10ClO+ 1 181.0415 -3.23
181.0623 C7H14ClO3+ 2 181.0626 -1.54
181.0996 C8H18ClO2+ 2 181.099 3.19
182.071 C7H15ClO3+ 2 182.0704 3.02
182.1069 C8H19ClO2+ 2 182.1068 0.27
183.0394 C10H10[37]ClO+ 1 183.0391 1.64
183.0794 C13H11O+ 2 183.0804 -5.67
183.1151 C14H15+ 2 183.1168 -9.59
184.0864 C7H17ClO3+ 2 184.0861 1.55
184.1195 C13[13]CH15+ 1 184.1207 -6.8
185.0948 C13H13O+ 2 185.0961 -7.02
185.1313 C14H17+ 2 185.1325 -6.16
186.0996 C12[13]CH13O+ 1 186.1 -2.12
186.1359 C13[13]CH17+ 1 186.1364 -2.39
187.0748 C12H11O2+ 1 187.0754 -3.14
187.11 C13H15O+ 2 187.1117 -9.36
187.1461 C8H24ClO2+ 2 187.1459 1.12
188.1174 C12[13]CH15O+ 1 188.1156 9.4
189.0453 C12H10Cl+ 1 189.0466 -6.41
189.0675 C9H14ClO2+ 2 189.0677 -0.93
189.1258 C7H22ClO3+ 2 189.1252 3.02
190.0768 C15H10+ 2 190.0777 -4.59
191.0235 C11H8ClO+ 1 191.0258 -12.29
191.0613 C12H12Cl+ 1 191.0622 -4.54
191.0842 C9H16ClO2+ 2 191.0833 4.74
192.0306 C11H9ClO+ 1 192.0336 -15.85
192.0925 C15H12+ 2 192.0934 -4.52
193.0231 C11H8[37]ClO+ 1 193.0234 -1.57
193.0411 C11H10ClO+ 1 193.0415 -1.89
193.0578 C12H12[37]Cl+ 1 193.0598 -10.59
193.0741 C12H14Cl+ 1 193.0779 -19.4
193.0996 C9H18ClO2+ 2 193.099 3.34
194.0702 C8H15ClO3+ 2 194.0704 -1.01
194.1068 C9H19ClO2+ 2 194.1068 0.19
195.0371 C11H10[37]ClO+ 1 195.0391 -9.91
195.0796 C14H11O+ 2 195.0804 -4.52
195.1153 C9H20ClO2+ 2 195.1146 3.27
196.0863 C8H17ClO3+ 2 196.0861 1.27
196.123 C9H21ClO2+ 2 196.1225 2.92
197.0942 C14H13O+ 2 197.0961 -9.53
197.131 C15H17+ 2 197.1325 -7.3
198.0998 C13[13]CH13O+ 1 198.1 -1.15
198.1356 C14[13]CH17+ 1 198.1364 -3.83
199.1109 C14H15O+ 2 199.1117 -4.47
199.1466 C9H24ClO2+ 2 199.1459 3.15
200.117 C13[13]CH15O+ 1 200.1156 7
201.0453 C13H10Cl+ 1 201.0466 -6.39
201.1262 C8H22ClO3+ 2 201.1252 4.79
202.0781 C16H10+ 2 202.0777 2.13
203.0403 C13H10[37]Cl+ 1 203.0442 -19.15
203.0603 C13H12Cl+ 1 203.0622 -9.38
203.0838 C10H16ClO2+ 2 203.0833 2.23
204.0676 C13H13Cl+ 1 204.07 -11.75
204.0912 C10H17ClO2+ 2 204.0912 0.06
205.041 C12H10ClO+ 1 205.0415 -2.32
205.0573 C13H12[37]Cl+ 1 205.0598 -12
205.0761 C10H16[37]ClO2+ 1 205.0809 -23.73
205.0998 C10H18ClO2+ 2 205.099 3.94
206.0449 C12H11ClO+ 1 206.0493 -21.19
206.1068 C10H19ClO2+ 2 206.1068 0.14
207.0382 C12H10[37]ClO+ 1 207.0391 -4.13
207.0555 C12H12ClO+ 1 207.0571 -7.82
207.0796 C15H11O+ 2 207.0804 -3.86
207.1157 C10H20ClO2+ 2 207.1146 5.1
208.0867 C9H17ClO3+ 2 208.0861 2.95
208.1223 C10H21ClO2+ 2 208.1225 -0.75
209.0549 C12H12[37]ClO+ 1 209.0547 1.1
209.0944 C9H18ClO3+ 2 209.0939 2.23
209.1308 C10H22ClO2+ 2 209.1303 2.44
210.1024 C9H19ClO3+ 2 210.1017 3.01
210.1394 C16H18+ 2 210.1403 -4.47
211.1103 C15H15O+ 2 211.1117 -6.65
211.1455 C10H24ClO2+ 2 211.1459 -2.19
212.1181 C14[13]CH15O+ 1 212.1156 11.73
213.0441 C14H10Cl+ 1 213.0466 -11.35
213.1234 C9H22ClO3+ 2 213.1252 -8.28
214.0528 C14H11Cl+ 1 214.0544 -7.55
214.1338 C9H23ClO3+ 2 214.133 3.59
215.0428 C10H12ClO3+ 1 215.0469 -19.33
215.0615 C14H12Cl+ 1 215.0622 -3.23
215.0854 C17H11+ 2 215.0855 -0.72
216.0735 C14H13Cl+ 2 216.07 15.9
216.0914 C11H17ClO2+ 2 216.0912 1.12
217.0772 C14H14Cl+ 1 217.0779 -3.01
217.1001 C11H18ClO2+ 2 217.099 5.31
218.0719 C16H10O+ 2 218.0726 -3.24
218.1085 C17H14+ 2 218.109 -2.43
219.0565 C13H12ClO+ 1 219.0571 -2.86
219.0783 C10H16ClO3+ 2 219.0782 0.15
219.0914 C11H18[37]ClO2+ 1 219.0966 -23.52
219.1155 C11H20ClO2+ 2 219.1146 4.08
220.0602 C12[13]CH12ClO+ 1 220.061 -3.51
220.0857 C10H17ClO3+ 2 220.0861 -1.7
220.1233 C11H21ClO2+ 2 220.1225 3.78
221.0536 C13H12[37]ClO+ 1 221.0547 -5.12
221.0951 C16H13O+ 2 221.0961 -4.69
221.1317 C17H17+ 2 221.1325 -3.55
222.1023 C10H19ClO3+ 2 222.1017 2.54
222.1378 C11H23ClO2+ 2 222.1381 -1.55
223.1103 C10H20ClO3+ 2 223.1095 3.47
223.1466 C11H24ClO2+ 2 223.1459 3.18
224.1164 C10H21ClO3+ 2 224.1174 -4.51
224.1528 C11H25ClO2+ 2 224.1538 -4.44
225.1255 C10H22ClO3+ 2 225.1252 1.36
225.1604 C11H26ClO2+ 2 225.1616 -5.44
226.1305 C10H23ClO3+ 2 226.133 -11.28
227.0628 C15H12Cl+ 1 227.0622 2.66
228.065 C15H13Cl+ 1 228.07 -22.07
228.0969 C18H12+ 1 228.0934 15.74
229.0392 C14H10ClO+ 1 229.0415 -9.82
229.0573 C11H14ClO3+ 1 229.0626 -23.15
229.0758 C15H14Cl+ 1 229.0779 -8.97
229.1005 C12H18ClO2+ 2 229.099 6.5
230.087 C15H15Cl+ 1 230.0857 5.86
230.1083 C18H14+ 2 230.109 -2.95
231.0548 C14H12ClO+ 1 231.0571 -9.83
231.0773 C11H16ClO3+ 2 231.0782 -3.91
231.0958 C12H18[37]ClO2+ 1 231.0966 -3.48
231.1165 C18H15+ 2 231.1168 -1.56
232.0873 C17H12O+ 2 232.0883 -4.19
232.1232 C12H21ClO2+ 2 232.1225 3.07
233.0728 C11H16[37]ClO3+ 1 233.0758 -12.87
233.0959 C17H13O+ 2 233.0961 -0.64
233.1311 C12H22ClO2+ 2 233.1303 3.61
234.1036 C17H14O+ 2 234.1039 -1.47
234.1372 C12H23ClO2+ 2 234.1381 -3.79
235.1111 C17H15O+ 2 235.1117 -2.67
235.1466 C18H19+ 2 235.1481 -6.33
236.1186 C17H16O+ 2 236.1196 -4.12
236.1525 C17[13]CH19+ 1 236.152 1.84
237.1252 C11H22ClO3+ 2 237.1252 0.22
237.1631 C18H21+ 2 237.1638 -2.71
238.1314 C11H23ClO3+ 2 238.133 -6.78
238.166 C17[13]CH21+ 1 238.1677 -7.17
239.06 C16H12Cl+ 1 239.0622 -9.27
239.1436 C17H19O+ 2 239.143 2.14
240.066 C16H13Cl+ 1 240.07 -16.83
240.148 C16[13]CH19O+ 1 240.1469 4.56
241.0779 C16H14Cl+ 1 241.0779 0.14
241.0954 C13H18ClO2+ 2 241.099 -14.72
241.1644 C17H21O+ 1 241.1587 23.53
242.1044 C13H19ClO2+ 2 242.1068 -10.12
243.0595 C15H12ClO+ 1 243.0571 9.65
243.0918 C16H16Cl+ 1 243.0935 -7.14
243.1171 C19H15+ 2 243.1168 1.25
244.0988 C16H17Cl+ 1 244.1013 -10.19
244.1225 C13H21ClO2+ 2 244.1225 0.02
245.07 C15H14ClO+ 1 245.0728 -11.13
245.0959 C18H13O+ 2 245.0961 -0.75
245.1074 C16H18Cl+ 1 245.1092 -6.98
245.1327 C19H17+ 2 245.1325 1
245.1932 C17H25O+ 1 245.19 13.04
246.1028 C18H14O+ 2 246.1039 -4.34
246.1389 C13H23ClO2+ 2 246.1381 3.21
247.0783 C17H11O2+ 1 247.0754 11.89
247.1107 C18H15O+ 2 247.1117 -4.02
247.1462 C19H19+ 2 247.1481 -7.64
248.1178 C12H21ClO3+ 2 248.1174 1.52
248.1519 C18[13]CH19+ 1 248.152 -0.39
249.1268 C18H17O+ 2 249.1274 -2.27
249.163 C19H21+ 2 249.1638 -3.05
250.134 C12H23ClO3+ 2 250.133 3.88
250.1718 C19H22+ 2 250.1716 0.77
251.1407 C18H19O+ 2 251.143 -9.21
251.178 C13H28ClO2+ 2 251.1772 2.87
252.147 C17[13]CH19O+ 1 252.1469 0.03
252.1799 C12[13]CH28ClO2+ 1 252.1811 -4.85
253.0757 C17H14Cl+ 1 253.0779 -8.42
253.1566 C12H26ClO3+ 2 253.1565 0.39
255.0935 C17H16Cl+ 1 255.0935 0.12
255.1165 C20H15+ 2 255.1168 -1.28
256.1236 C20H16+ 2 256.1247 -4.08
257.0741 C16H14ClO+ 1 257.0728 5.05
257.101 C19H13O+ 1 257.0961 18.96
257.1297 C14H22ClO2+ 2 257.1303 -2.21
258.0807 C16H15ClO+ 1 258.0806 0.38
258.1407 C20H18+ 2 258.1403 1.72
259.0809 C18H11O2+ 1 259.0754 21.38
259.0894 C16H16ClO+ 1 259.0884 3.79
259.1106 C13H20ClO3+ 2 259.1095 4.12
259.1486 C20H19+ 2 259.1481 1.99
260.1179 C13H21ClO3+ 2 260.1174 2.1
260.1549 C20H20+ 2 260.156 -4.01
261.1004 C16H18ClO+ 1 261.1041 -13.93
261.1267 C19H17O+ 2 261.1274 -2.48
261.1633 C20H21+ 2 261.1638 -1.97
262.1332 C13H23ClO3+ 2 262.133 0.6
262.1658 C14H27ClO2+ 2 262.1694 -13.67
263.1429 C19H19O+ 2 263.143 -0.6
264.1463 C18[13]CH19O+ 1 264.1469 -2.56
265.158 C19H21O+ 2 265.1587 -2.63
266.163 C18[13]CH21O+ 1 266.1626 1.55
267.0915 C18H16Cl+ 1 267.0935 -7.53
267.1404 C18H19O2+ 1 267.138 9.33
269.0707 C17H14ClO+ 1 269.0728 -7.82
270.1388 C15H23ClO2+ 2 270.1381 2.72
271.0935 C17H16ClO+ 1 271.0884 18.76
271.1503 C21H19+ 2 271.1481 8.15
272.0962 C17H17ClO+ 1 272.0962 0.02
273.1047 C17H18ClO+ 1 273.1041 2.43
273.1266 C20H17O+ 2 273.1274 -2.77
274.1108 C17H19ClO+ 1 274.1119 -4.13
274.1304 C19[13]CH17O+ 1 274.1313 -3.14
275.1083 C19H15O2+ 1 275.1067 5.96
275.1383 C14H24ClO3+ 2 275.1408 -9.21
275.182 C21H23+ 2 275.1794 9.4
277.119 C19H17O2+ 1 277.1223 -11.76
277.157 C14H26ClO3+ 2 277.1565 1.86
278.1279 C19H18O2+ 1 278.1301 -8.15
278.1647 C14H27ClO3+ 2 278.1643 1.43
279.1324 C19H19O2+ 1 279.138 -20.05
279.1734 C20H23O+ 2 279.1743 -3.34
280.1764 C19[13]CH23O+ 1 280.1782 -6.52
281.1088 C19H18Cl+ 1 281.1092 -1.23
285.1067 C18H18ClO+ 1 285.1041 9.26
287.105 C18H18[37]ClO+ 1 287.1017 11.53
287.1436 C21H19O+ 2 287.143 1.96
288.1499 C21H20O+ 2 288.1509 -3.47
289.1591 C21H21O+ 2 289.1587 1.33
291.1343 C20H19O2+ 1 291.138 -12.42
293.1528 C20H21O2+ 1 293.1536 -2.85
293.191 C21H25O+ 1 293.19 3.35
294.1536 C19[13]CH21O2+ 1 294.1575 -13.37
299.1192 C19H20ClO+ 1 299.1197 -1.6
300.1263 C18[13]CH20ClO+ 1 300.1236 8.94
301.1175 C19H20[37]ClO+ 1 301.1173 0.51
303.1731 C16H28ClO3+ 2 303.1721 2.97
306.1591 C21H22O2+ 1 306.1614 -7.75
307.1701 C21H23O2+ 1 307.1693 2.72
313.1359 C20H22ClO+ 1 313.1354 1.82
314.1462 C19[13]CH22ClO+ 1 314.1393 21.96
321.1834 C22H25O2+ 1 321.1849 -4.75
PK$NUM_PEAK: 335
PK$PEAK: m/z int. rel.int.
115.0537 3216 205
116.0583 788 50
117.0691 2500 159
118.0714 312 19
119.0845 3776 240
120.0886 736 46
121.0645 2136 136
121.1011 964 61
122.0674 336 21
123.0793 708 45
125.0157 624 39
127.0292 388 24
127.0523 780 49
128.061 7396 471
129.0687 8628 550
130.0756 2364 150
131.0479 1724 109
131.0845 8088 515
132.0547 1608 102
132.0884 1472 93
133.064 2012 128
133.1002 9984 636
134.0718 440 28
134.1038 1132 72
135.0797 1928 122
135.1165 1068 68
137.0938 628 40
139.0298 716 45
141.0688 8032 512
142.0764 9872 629
143.0838 8264 527
144.0562 2288 145
144.091 2236 142
145.0631 7084 451
145.0996 6568 418
146.0712 2280 145
146.1047 1064 67
147.0798 2552 162
147.1155 5188 330
148.0866 512 32
148.1192 996 63
149.0576 328 20
149.0955 1428 91
150.099 320 20
151.0292 656 41
151.1105 1216 77
152.0612 1992 127
153.0462 768 48
153.0684 4436 282
154.0762 3196 203
155.0241 960 61
155.0593 1912 121
155.0843 10888 694
156.0914 5512 351
157.0632 3268 208
157.0998 8060 514
158.071 2800 178
158.1048 1856 118
159.079 5496 350
159.1151 3564 227
160.0858 1352 86
160.1207 468 29
161.0945 1576 100
161.1326 792 50
162.0209 452 28
163.0285 1412 90
163.1117 580 37
165.0275 380 24
165.0451 1060 67
165.0685 7412 472
166.0756 3828 244
167.0272 476 30
167.0839 7464 476
168.0556 624 39
168.0922 3936 251
169.041 752 47
169.0634 2692 171
169.0996 6860 437
170.0703 1644 104
170.1061 1916 122
171.079 5692 363
171.1155 3200 204
172.0859 1788 114
172.119 1116 71
173.0952 2052 130
173.1303 572 36
174.101 448 28
175.0306 1128 71
175.1097 2740 174
176.0379 508 32
176.1147 504 32
177.0447 2840 181
177.0696 480 30
177.1285 716 45
178.0158 724 46
178.0487 408 26
178.0764 4092 261
179.0259 1468 93
179.0437 768 48
179.0604 908 57
179.0839 8552 545
180.0917 4084 260
181.0247 544 34
181.0409 2208 140
181.0623 2004 127
181.0996 9656 615
182.071 1420 90
182.1069 3832 244
183.0394 808 51
183.0794 3620 230
183.1151 9104 580
184.0864 4940 315
184.1195 1772 113
185.0948 7156 456
185.1313 1852 118
186.0996 1516 96
186.1359 424 27
187.0748 592 37
187.11 1176 75
187.1461 300 19
188.1174 308 19
189.0453 1704 108
189.0675 540 34
189.1258 532 33
190.0768 908 57
191.0235 3192 203
191.0613 1828 116
191.0842 4184 266
192.0306 984 62
192.0925 4744 302
193.0231 820 52
193.0411 1016 64
193.0578 640 40
193.0741 532 33
193.0996 10364 661
194.0702 904 57
194.1068 4832 308
195.0371 396 25
195.0796 4036 257
195.1153 7764 495
196.0863 2480 158
196.123 2676 170
197.0942 2608 166
197.131 3052 194
198.0998 648 41
198.1356 780 49
199.1109 1900 121
199.1466 380 24
200.117 420 26
201.0453 804 51
201.1262 736 46
202.0781 1656 105
203.0403 332 21
203.0603 1652 105
203.0838 3376 215
204.0676 656 41
204.0912 4012 255
205.041 2188 139
205.0573 616 39
205.0761 1172 74
205.0998 8004 510
206.0449 572 36
206.1068 4180 266
207.0382 520 33
207.0555 920 58
207.0796 2348 149
207.1157 8312 530
208.0867 3192 203
208.1223 2984 190
209.0549 396 25
209.0944 4904 312
209.1308 5908 376
210.1024 2324 148
210.1394 1908 121
211.1103 2260 144
211.1455 1176 75
212.1181 524 33
213.0441 452 28
213.1234 616 39
214.0528 352 22
214.1338 328 20
215.0428 304 19
215.0615 1108 70
215.0854 1204 76
216.0735 440 28
216.0914 1792 114
217.0772 1480 94
217.1001 4688 299
218.0719 504 32
218.1085 4000 255
219.0565 4524 288
219.0783 1104 70
219.0914 696 44
219.1155 6352 405
220.0602 1004 64
220.0857 1236 78
220.1233 4376 279
221.0536 884 56
221.0951 5388 343
221.1317 5720 364
222.1023 3968 253
222.1378 2180 139
223.1103 5280 336
223.1466 1860 118
224.1164 2028 129
224.1528 868 55
225.1255 1116 71
225.1604 436 27
226.1305 340 21
227.0628 760 48
228.065 416 26
228.0969 328 20
229.0392 312 19
229.0573 348 22
229.0758 1020 65
229.1005 1876 119
230.087 476 30
230.1083 2740 174
231.0548 532 33
231.0773 688 43
231.0958 612 39
231.1165 4468 285
232.0873 564 35
232.1232 3516 224
233.0728 304 19
233.0959 1872 119
233.1311 5012 319
234.1036 2092 133
234.1372 2468 157
235.1111 6232 397
235.1466 8704 555
236.1186 4072 259
236.1525 1920 122
237.1252 4472 285
237.1631 1488 94
238.1314 1788 114
238.166 508 32
239.06 396 25
239.1436 1496 95
240.066 408 26
240.148 388 24
241.0779 716 45
241.0954 372 23
241.1644 368 23
242.1044 324 20
243.0595 408 26
243.0918 916 58
243.1171 768 48
244.0988 472 30
244.1225 1020 65
245.07 656 41
245.0959 660 42
245.1074 712 45
245.1327 4968 316
245.1932 304 19
246.1028 768 48
246.1389 2924 186
247.0783 344 21
247.1107 2372 151
247.1462 2284 145
248.1178 3708 236
248.1519 648 41
249.1268 6180 394
249.163 3004 191
250.134 2952 188
250.1718 1080 68
251.1407 3152 201
251.178 1084 69
252.147 772 49
252.1799 320 20
253.0757 332 21
253.1566 644 41
255.0935 504 32
255.1165 700 44
256.1236 420 26
257.0741 408 26
257.101 312 19
257.1297 400 25
258.0807 396 25
258.1407 516 32
259.0809 356 22
259.0894 360 22
259.1106 940 59
259.1486 1572 100
260.1179 760 48
260.1549 1320 84
261.1004 300 19
261.1267 1204 76
261.1633 2512 160
262.1332 2280 145
262.1658 1048 66
263.1429 15660 999
264.1463 4480 285
265.158 2028 129
266.163 532 33
267.0915 348 22
267.1404 328 20
269.0707 300 19
270.1388 356 22
271.0935 472 30
271.1503 432 27
272.0962 360 22
273.1047 372 23
273.1266 1356 86
274.1108 368 23
274.1304 476 30
275.1083 300 19
275.1383 564 35
275.182 404 25
277.119 392 25
277.157 3736 238
278.1279 608 38
278.1647 2272 144
279.1324 380 24
279.1734 7124 454
280.1764 2096 133
281.1088 700 44
285.1067 496 31
287.105 316 20
287.1436 328 20
288.1499 428 27
289.1591 644 41
291.1343 564 35
293.1528 2752 175
293.191 316 20
294.1536 472 30
299.1192 1652 105
300.1263 436 27
301.1175 440 28
303.1731 480 30
306.1591 448 28
307.1701 364 23
313.1359 752 47
314.1462 300 19
321.1834 712 45
//
