ACCESSION: MSBNK-Athens_Univ-AU282404
RECORD_TITLE: Trenbolone; 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 2824
CH$NAME: Trenbolone
CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one
CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.1619799
CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1
CH$LINK: CAS
10161-33-8
CH$LINK: PUBCHEM
CID:44403745
CH$LINK: INCHIKEY
MEHHPFQKXOUFFV-FOIPXRHGSA-N
CH$LINK: CHEMSPIDER
23089406
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 8.925 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$FOCUSED_ION: BASE_PEAK 271.1692
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
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: splash10-05mk-0920000000-a9e7ffecdb99ca265170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.19
116.0604 C9H8+ 1 116.0621 -14.25
117.0689 C9H9+ 1 117.0699 -8.12
118.0734 C8[13]CH9+ 1 118.0738 -3.5
119.0845 C9H11+ 1 119.0855 -8.42
121.0635 C8H9O+ 1 121.0648 -10.38
123.0793 C8H11O+ 1 123.0804 -9.52
126.0455 C10H6+ 1 126.0464 -7.26
127.0538 C10H7+ 1 127.0542 -3.68
128.061 C10H8+ 1 128.0621 -8.13
129.0687 C10H9+ 1 129.0699 -9.1
130.0756 C10H10+ 1 130.0777 -16
131.0481 C9H7O+ 1 131.0491 -8.13
131.0844 C10H11+ 1 131.0855 -8.64
132.0547 C9H8O+ 1 132.057 -16.85
132.088 C9[13]CH11+ 1 132.0894 -10.97
133.0638 C9H9O+ 1 133.0648 -7.82
133.0999 C10H13+ 1 133.1012 -9.84
134.0682 C8[13]CH9O+ 1 134.0687 -3.38
135.0794 C9H11O+ 1 135.0804 -7.79
136.0828 C8[13]CH11O+ 1 136.0843 -11.43
141.0687 C11H9+ 1 141.0699 -8.42
142.0759 C11H10+ 1 142.0777 -12.63
143.0843 C11H11+ 1 143.0855 -8.77
144.056 C10H8O+ 1 144.057 -6.84
144.0896 C10[13]CH11+ 1 144.0894 1.15
145.0633 C10H9O+ 1 145.0648 -10.4
145.0999 C11H13+ 1 145.1012 -8.7
146.0708 C10H10O+ 1 146.0726 -12.56
146.1048 C10[13]CH13+ 1 146.1051 -2.02
147.0792 C10H11O+ 1 147.0804 -8.13
148.0866 C10H12O+ 1 148.0883 -11.2
149.0938 C10H13O+ 1 149.0961 -15.34
152.0607 C12H8+ 1 152.0621 -8.6
153.0684 C12H9+ 1 153.0699 -9.67
154.0759 C12H10+ 1 154.0777 -11.88
155.0841 C12H11+ 1 155.0855 -9.09
156.0907 C12H12+ 1 156.0934 -17.06
157.0635 C11H9O+ 1 157.0648 -8.22
157.1 C12H13+ 1 157.1012 -7.42
158.0699 C11H10O+ 1 158.0726 -17.35
158.1031 C11[13]CH13+ 1 158.1051 -12.68
159.0791 C11H11O+ 1 159.0804 -8.27
159.1161 C12H15+ 1 159.1168 -4.74
160.0838 C10[13]CH11O+ 1 160.0843 -3.14
161.0948 C11H13O+ 1 161.0961 -8.15
162.1009 C10[13]CH13O+ 1 162.1 5.52
165.0687 C13H9+ 1 165.0699 -7.38
166.0758 C13H10+ 1 166.0777 -11.32
167.084 C13H11+ 1 167.0855 -9.1
168.0906 C13H12+ 1 168.0934 -16.09
169.0632 C12H9O+ 1 169.0648 -9.63
169.0997 C13H13+ 1 169.1012 -8.49
170.0713 C12H10O+ 1 170.0726 -7.85
170.1056 C12[13]CH13+ 1 170.1051 3.01
171.079 C12H11O+ 1 171.0804 -8.42
171.1156 C13H15+ 1 171.1168 -7.45
172.085 C12H12O+ 1 172.0883 -18.9
172.121 C12[13]CH15+ 1 172.1207 1.39
173.0945 C12H13O+ 1 173.0961 -9.3
174.1009 C11[13]CH13O+ 1 174.1 5.29
175.1105 C12H15O+ 1 175.1117 -7.3
177.0686 C14H9+ 1 177.0699 -7.19
178.0763 C14H10+ 1 178.0777 -7.65
179.084 C14H11+ 1 179.0855 -8.47
180.0908 C14H12+ 1 180.0934 -14.38
181.064 C13H9O+ 1 181.0648 -4.61
181.0998 C14H13+ 1 181.1012 -7.71
182.0713 C13H10O+ 1 182.0726 -7.39
182.1059 C13[13]CH13+ 1 182.1051 4.76
183.079 C13H11O+ 1 183.0804 -7.73
183.1157 C14H15+ 1 183.1168 -6.14
184.0866 C13H12O+ 1 184.0883 -9.18
184.1204 C13[13]CH15+ 1 184.1207 -1.8
185.0948 C13H13O+ 1 185.0961 -6.73
185.1304 C14H17+ 1 185.1325 -11.11
186.1016 C13H14O+ 1 186.1039 -12.47
187.1097 C13H15O+ 1 187.1117 -10.74
188.1171 C12[13]CH15O+ 1 188.1156 7.71
189.125 C13H17O+ 1 189.1274 -12.57
190.0761 C15H10+ 1 190.0777 -8.53
191.0844 C15H11+ 1 191.0855 -5.92
192.0924 C15H12+ 1 192.0934 -5.16
193.0996 C15H13+ 1 193.1012 -8.35
194.0711 C14H10O+ 1 194.0726 -7.94
194.1066 C15H14+ 1 194.109 -12.27
195.0791 C14H11O+ 1 195.0804 -6.72
195.1155 C15H15+ 1 195.1168 -6.85
196.0866 C14H12O+ 1 196.0883 -8.6
196.123 C15H16+ 1 196.1247 -8.37
197.0949 C14H13O+ 1 197.0961 -5.86
197.1318 C15H17+ 1 197.1325 -3.34
198.1023 C14H14O+ 1 198.1039 -8.17
199.1108 C14H15O+ 1 199.1117 -4.73
200.1172 C14H16O+ 1 200.1196 -11.93
201.1222 C13[13]CH16O+ 1 201.1235 -6.45
202.1275 C12[13]C2H16O+ 1 202.1268 3.12
203.0832 C16H11+ 1 203.0855 -11.3
204.091 C16H12+ 1 204.0934 -11.37
205.0997 C16H13+ 1 205.1012 -7.02
206.1065 C16H14+ 1 206.109 -11.99
207.1157 C16H15+ 1 207.1168 -5.51
208.0888 C15H12O+ 1 208.0883 2.53
208.1207 C15[13]CH15+ 1 208.1207 -0.12
209.0952 C15H13O+ 1 209.0961 -4.07
209.1317 C16H17+ 1 209.1325 -3.94
210.1025 C15H14O+ 1 210.1039 -6.74
210.1357 C15[13]CH17+ 1 210.1364 -3.25
211.1105 C15H15O+ 1 211.1117 -5.76
211.1467 C16H19+ 1 211.1481 -6.55
212.118 C15H16O+ 1 212.1196 -7.15
212.1508 C15[13]CH19+ 1 212.152 -5.97
213.1258 C15H17O+ 1 213.1274 -7.4
214.1342 C15H18O+ 1 214.1352 -4.86
215.1393 C14[13]CH18O+ 1 215.1391 0.82
218.1082 C17H14+ 1 218.109 -3.66
219.1155 C17H15+ 1 219.1168 -6.03
220.1241 C17H16+ 1 220.1247 -2.7
221.1297 C17H17+ 1 221.1325 -12.38
222.1024 C16H14O+ 1 222.1039 -6.82
222.1374 C17H18+ 1 222.1403 -13.11
223.1106 C16H15O+ 1 223.1117 -5.3
223.1473 C17H19+ 1 223.1481 -3.74
224.1175 C16H16O+ 1 224.1196 -9.05
224.1517 C17H20+ 1 224.156 -19
225.126 C16H17O+ 1 225.1274 -6.05
225.1623 C17H21+ 1 225.1638 -6.54
226.1307 C15[13]CH17O+ 1 226.1313 -2.68
227.142 C16H19O+ 1 227.143 -4.79
228.1472 C15[13]CH19O+ 1 228.1469 1.05
229.1542 C16H21O+ 1 229.1587 -19.75
233.131 C18H17+ 1 233.1325 -6.41
235.1478 C18H19+ 1 235.1481 -1.42
236.1172 C17H16O+ 1 236.1196 -9.99
236.1508 C17[13]CH19+ 1 236.152 -5.29
237.127 C17H17O+ 1 237.1274 -1.78
238.1341 C17H18O+ 1 238.1352 -4.59
239.1391 C16[13]CH18O+ 1 239.1391 -0.22
240.1479 C17H20O+ 1 240.1509 -12.49
242.1285 C16H18O2+ 1 242.1301 -6.58
243.1362 C16H19O2+ 1 243.138 -7.04
251.1421 C18H19O+ 1 251.143 -3.77
252.1512 C18H20O+ 1 252.1509 1.2
253.1581 C18H21O+ 1 253.1587 -2.39
254.1614 C17[13]CH21O+ 1 254.1626 -4.7
256.143 C17H20O2+ 1 256.1458 -10.75
271.1683 C18H23O2+ 1 271.1693 -3.35
272.1721 C17[13]CH23O2+ 1 272.1732 -4.08
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
115.0537 12584 77
116.0604 3104 19
117.0689 9268 56
118.0734 1444 8
119.0845 5004 30
121.0635 4660 28
123.0793 1104 6
126.0455 820 5
127.0538 2832 17
128.061 30168 184
129.0687 36108 221
130.0756 7736 47
131.0481 10936 67
131.0844 26204 160
132.0547 3340 20
132.088 3060 18
133.0638 32228 197
133.0999 4228 25
134.0682 4352 26
135.0794 12320 75
136.0828 1188 7
141.0687 49648 304
142.0759 19812 121
143.0843 34944 214
144.056 15248 93
144.0896 4408 27
145.0633 22804 139
145.0999 22804 139
146.0708 5720 35
146.1048 3328 20
147.0792 13036 79
148.0866 7676 47
149.0938 1500 9
152.0607 10132 62
153.0684 23972 146
154.0759 16132 98
155.0841 50372 308
156.0907 12072 73
157.0635 55596 340
157.1 18044 110
158.0699 13660 83
158.1031 2624 16
159.0791 40016 245
159.1161 2988 18
160.0838 5412 33
161.0948 9980 61
162.1009 1232 7
165.0687 44240 271
166.0758 35868 219
167.084 47048 288
168.0906 18328 112
169.0632 7444 45
169.0997 35972 220
170.0713 6224 38
170.1056 7108 43
171.079 23684 145
171.1156 11808 72
172.085 5668 34
172.121 1472 9
173.0945 9760 59
174.1009 2172 13
175.1105 1644 10
177.0686 1304 7
178.0763 28016 171
179.084 44648 273
180.0908 19980 122
181.064 5944 36
181.0998 43520 266
182.0713 8096 49
182.1059 10376 63
183.079 25112 153
183.1157 23748 145
184.0866 22480 137
184.1204 4648 28
185.0948 49972 306
185.1304 2928 17
186.1016 23940 146
187.1097 11536 70
188.1171 2136 13
189.125 1176 7
190.0761 1544 9
191.0844 9268 56
192.0924 13624 83
193.0996 19468 119
194.0711 1652 10
194.1066 9852 60
195.0791 8780 53
195.1155 23944 146
196.0866 9612 58
196.123 7516 46
197.0949 40496 248
197.1318 5904 36
198.1023 37048 227
199.1108 163000 999
200.1172 54888 336
201.1222 7608 46
202.1275 836 5
203.0832 1348 8
204.091 1476 9
205.0997 14164 86
206.1065 6036 36
207.1157 16420 100
208.0888 1120 6
208.1207 3536 21
209.0952 10816 66
209.1317 11964 73
210.1025 9820 60
210.1357 3060 18
211.1105 22464 137
211.1467 7448 45
212.118 21140 129
212.1508 1232 7
213.1258 18196 111
214.1342 40112 245
215.1393 8688 53
218.1082 1412 8
219.1155 4608 28
220.1241 10316 63
221.1297 4944 30
222.1024 1088 6
222.1374 1772 10
223.1106 10596 64
223.1473 2744 16
224.1175 10764 65
224.1517 1436 8
225.126 20192 123
225.1623 1748 10
226.1307 4236 25
227.142 34124 209
228.1472 8860 54
229.1542 1408 8
233.131 1200 7
235.1478 12196 74
236.1172 2192 13
236.1508 2544 15
237.127 11052 67
238.1341 28188 172
239.1391 6316 38
240.1479 1048 6
242.1285 1768 10
243.1362 1300 7
251.1421 1836 11
252.1512 1264 7
253.1581 40152 246
254.1614 7676 47
256.143 1400 8
271.1683 17772 108
272.1721 3884 23
//
