ACCESSION: MSBNK-UFZ-WANA224325AF82PH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 270.161979944
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
CH$LINK: COMPTOX
DTXSID0034192
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.670 min
MS$FOCUSED_ION: BASE_PEAK 271.1693
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15699972
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4i-1910000000-9de1e9c41f772b4d69af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0332 C3H5O+ 1 57.0335 -4.33
67.054 C5H7+ 1 67.0542 -3.61
69.0699 C5H9+ 1 69.0699 -0.3
71.049 C4H7O+ 1 71.0491 -1.91
77.0385 C6H5+ 1 77.0386 -1.3
79.0541 C6H7+ 1 79.0542 -1.9
81.0697 C6H9+ 1 81.0699 -1.91
83.049 C5H7O+ 1 83.0491 -1.84
91.0541 C7H7+ 1 91.0542 -1.82
93.0697 C7H9+ 1 93.0699 -1.47
95.0491 C6H7O+ 1 95.0491 -0.41
95.0854 C7H11+ 1 95.0855 -0.98
97.0646 C6H9O+ 1 97.0648 -1.75
103.0542 C8H7+ 1 103.0542 0
105.0697 C8H9+ 1 105.0699 -1.46
107.049 C7H7O+ 1 107.0491 -1.5
107.0853 C8H11+ 1 107.0855 -2.22
109.0646 C7H9O+ 1 109.0648 -1.76
115.0541 C9H7+ 1 115.0542 -1.46
116.0618 C9H8+ 1 116.0621 -1.78
117.0697 C9H9+ 1 117.0699 -1.5
119.0854 C9H11+ 1 119.0855 -1.35
121.0646 C8H9O+ 1 121.0648 -1.39
128.0619 C10H8+ 1 128.0621 -1.16
129.0697 C10H9+ 1 129.0699 -1.38
130.0775 C10H10+ 1 130.0777 -1.26
131.0489 C9H7O+ 1 131.0491 -1.53
131.0853 C10H11+ 1 131.0855 -1.59
132.0563 C9H8O+ 1 132.057 -4.98
133.0646 C9H9O+ 1 133.0648 -1.27
133.1006 C10H13+ 1 133.1012 -4.43
135.0804 C9H11O+ 1 135.0804 -0.56
141.0696 C11H9+ 1 141.0699 -1.83
142.0776 C11H10+ 1 142.0777 -0.86
143.0853 C11H11+ 1 143.0855 -1.29
144.0568 C10H8O+ 1 144.057 -1.01
145.0646 C10H9O+ 1 145.0648 -1.32
145.1009 C11H13+ 1 145.1012 -1.59
146.0726 C10H10O+ 1 146.0726 -0.37
147.0803 C10H11O+ 1 147.0804 -0.99
148.0881 C10H12O+ 1 148.0883 -0.88
152.0616 C12H8+ 1 152.0621 -2.86
153.0697 C12H9+ 1 153.0699 -1.46
154.0776 C12H10+ 1 154.0777 -0.96
155.0853 C12H11+ 1 155.0855 -1.65
156.0933 C12H12+ 1 156.0934 -0.57
157.0646 C11H9O+ 1 157.0648 -1.4
157.101 C12H13+ 1 157.1012 -0.87
158.0724 C11H10O+ 1 158.0726 -1.68
159.0802 C11H11O+ 1 159.0804 -1.48
161.0963 C11H13O+ 1 161.0961 1.28
165.0697 C13H9+ 1 165.0699 -1.1
166.0775 C13H10+ 1 166.0777 -1.09
167.0853 C13H11+ 1 167.0855 -1.26
168.0931 C13H12+ 1 168.0934 -1.52
169.0644 C12H9O+ 1 169.0648 -2.18
169.101 C13H13+ 1 169.1012 -0.79
170.0724 C12H10O+ 1 170.0726 -1.44
170.1089 C13H14+ 1 170.109 -0.87
171.0802 C12H11O+ 1 171.0804 -1.34
171.117 C13H15+ 1 171.1168 0.84
172.0882 C12H12O+ 1 172.0883 -0.18
173.0962 C12H13O+ 1 173.0961 0.44
178.0776 C14H10+ 1 178.0777 -0.57
179.0853 C14H11+ 1 179.0855 -1.16
180.0931 C14H12+ 1 180.0934 -1.15
181.0645 C13H9O+ 1 181.0648 -1.85
181.101 C14H13+ 1 181.1012 -1.06
182.0724 C13H10O+ 1 182.0726 -1
182.1087 C14H14+ 1 182.109 -1.63
183.0803 C13H11O+ 1 183.0804 -0.9
183.1165 C14H15+ 1 183.1168 -1.87
184.0882 C13H12O+ 1 184.0883 -0.4
185.0959 C13H13O+ 1 185.0961 -0.96
185.1318 C14H17+ 1 185.1325 -3.57
186.1036 C13H14O+ 1 186.1039 -1.69
187.1118 C13H15O+ 1 187.1117 0.2
191.0856 C15H11+ 1 191.0855 0.32
192.0931 C15H12+ 1 192.0934 -1.51
193.1007 C15H13+ 1 193.1012 -2.36
194.109 C15H14+ 1 194.109 0.1
195.08 C14H11O+ 1 195.0804 -2.05
195.1166 C15H15+ 1 195.1168 -1.15
196.0881 C14H12O+ 1 196.0883 -0.71
196.1252 C15H16+ 1 196.1247 2.91
197.0958 C14H13O+ 1 197.0961 -1.47
198.1036 C14H14O+ 1 198.1039 -1.76
199.1115 C14H15O+ 1 199.1117 -1.37
200.1192 C14H16O+ 1 200.1196 -1.66
205.1009 C16H13+ 1 205.1012 -1.33
207.1163 C16H15+ 1 207.1168 -2.33
209.0957 C15H13O+ 1 209.0961 -1.74
209.1326 C16H17+ 1 209.1325 0.48
210.1036 C15H14O+ 1 210.1039 -1.58
211.1115 C15H15O+ 1 211.1117 -1.13
211.1483 C16H19+ 1 211.1481 0.63
212.1193 C15H16O+ 1 212.1196 -1.48
213.127 C15H17O+ 1 213.1274 -1.61
214.1348 C15H18O+ 1 214.1352 -1.95
219.1161 C17H15+ 1 219.1168 -3.45
220.1241 C17H16+ 1 220.1247 -2.73
223.1116 C16H15O+ 1 223.1117 -0.79
225.1271 C16H17O+ 1 225.1274 -1.31
227.1429 C16H19O+ 1 227.143 -0.61
235.1474 C18H19+ 1 235.1481 -2.99
237.1272 C17H17O+ 1 237.1274 -0.73
238.1349 C17H18O+ 1 238.1352 -1.49
253.1587 C18H21O+ 1 253.1587 -0.02
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
57.0332 21221 20
67.054 95156.2 92
69.0699 21796 21
71.049 38469 37
77.0385 45064.6 43
79.0541 262046 253
81.0697 138535.3 134
83.049 466453.8 451
91.0541 385158.9 372
93.0697 164189 159
95.0491 49378.9 47
95.0854 46736.8 45
97.0646 29239.8 28
103.0542 60742.1 58
105.0697 516952.1 500
107.049 713133.1 690
107.0853 86615.3 83
109.0646 87070.6 84
115.0541 113169.9 109
116.0618 43440.1 42
117.0697 274288 265
119.0854 129723.6 125
121.0646 97416.4 94
128.0619 249561.1 241
129.0697 442283.2 428
130.0775 76610.2 74
131.0489 77740.2 75
131.0853 249841.7 241
132.0563 25896.1 25
133.0646 311637.7 301
133.1006 36352.1 35
135.0804 108134.2 104
141.0696 475424.1 460
142.0776 178191.8 172
143.0853 315008.3 305
144.0568 139175.9 134
145.0646 154153.7 149
145.1009 154912.5 150
146.0726 53012.7 51
147.0803 101267.2 98
148.0881 59746.5 57
152.0616 79842.3 77
153.0697 184884.8 179
154.0776 150157.8 145
155.0853 459460.2 444
156.0933 75194.5 72
157.0646 437986.3 424
157.101 151761.2 146
158.0724 94378.2 91
159.0802 266703 258
161.0963 66105.8 64
165.0697 373882.9 362
166.0775 290992.7 281
167.0853 462874.8 448
168.0931 140744.3 136
169.0644 57369.7 55
169.101 285007.7 276
170.0724 51351.1 49
170.1089 22118.8 21
171.0802 205889.3 199
171.117 60786.1 58
172.0882 46707.4 45
173.0962 54336 52
178.0776 237050.4 229
179.0853 347004.2 336
180.0931 149360.8 144
181.0645 38317.7 37
181.101 339715.4 328
182.0724 49888.3 48
182.1087 70814.3 68
183.0803 208727.6 202
183.1165 150684.7 145
184.0882 153185 148
185.0959 367060 355
185.1318 26019.6 25
186.1036 156031.8 151
187.1118 45570.8 44
191.0856 74364.9 72
192.0931 131889.1 127
193.1007 105485.3 102
194.109 39955.7 38
195.08 67428.1 65
195.1166 107968.6 104
196.0881 58049.9 56
196.1252 22396.7 21
197.0958 287152.1 278
198.1036 174310.6 168
199.1115 1031572.4 999
200.1192 178931.2 173
205.1009 94317.3 91
207.1163 96661.5 93
209.0957 85910 83
209.1326 54440.1 52
210.1036 50154.6 48
211.1115 87880.5 85
211.1483 19563 18
212.1193 98744.3 95
213.127 105348.8 102
214.1348 144607 140
219.1161 40112.9 38
220.1241 41202.6 39
223.1116 72804.4 70
225.1271 58378.7 56
227.1429 72387.1 70
235.1474 23119.3 22
237.1272 82331.4 79
238.1349 76650.8 74
253.1587 57423.6 55
//
