ACCESSION: MSBNK-UFZ-WANA2243155BE0PH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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 60 % (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 10.772 min
MS$FOCUSED_ION: BASE_PEAK 271.1695
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15803435
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: splash10-0fmj-0970000000-be6e1cc9d870dba39427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.36
79.0542 C6H7+ 1 79.0542 -0.22
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.4
85.0648 C5H9O+ 1 85.0648 0.25
91.0542 C7H7+ 1 91.0542 0.2
93.0698 C7H9+ 1 93.0699 -0.4
95.0855 C7H11+ 1 95.0855 0.22
97.0649 C6H9O+ 1 97.0648 1.22
105.0699 C8H9+ 1 105.0699 0.01
107.0491 C7H7O+ 1 107.0491 -0.21
107.0855 C8H11+ 1 107.0855 0
109.0648 C7H9O+ 1 109.0648 0.28
109.1013 C8H13+ 1 109.1012 1.04
117.0699 C9H9+ 1 117.0699 -0.01
119.0854 C9H11+ 1 119.0855 -0.65
121.0648 C8H9O+ 1 121.0648 0.12
129.0698 C10H9+ 1 129.0699 -0.46
131.0489 C9H7O+ 1 131.0491 -1.89
131.0855 C10H11+ 1 131.0855 -0.21
133.0648 C9H9O+ 1 133.0648 -0.25
133.1011 C10H13+ 1 133.1012 -0.2
135.0805 C9H11O+ 1 135.0804 0.2
141.0697 C11H9+ 1 141.0699 -1.1
143.0855 C11H11+ 1 143.0855 -0.13
145.0647 C10H9O+ 1 145.0648 -0.39
145.1011 C11H13+ 1 145.1012 -0.34
147.0804 C10H11O+ 1 147.0804 -0.29
148.0881 C10H12O+ 1 148.0883 -0.9
149.096 C10H13O+ 1 149.0961 -0.9
153.0699 C12H9+ 1 153.0699 0.23
155.0855 C12H11+ 1 155.0855 -0.09
157.0648 C11H9O+ 1 157.0648 -0.24
157.1012 C12H13+ 1 157.1012 0.19
159.0804 C11H11O+ 1 159.0804 -0.25
159.1164 C12H15+ 1 159.1168 -2.61
161.0961 C11H13O+ 1 161.0961 0.02
165.0699 C13H9+ 1 165.0699 0.31
167.0855 C13H11+ 1 167.0855 -0.06
169.1012 C13H13+ 1 169.1012 0.4
171.0804 C12H11O+ 1 171.0804 0.01
171.1168 C13H15+ 1 171.1168 -0.4
173.0961 C12H13O+ 1 173.0961 -0.15
175.0754 C11H11O2+ 1 175.0754 0.17
178.0776 C14H10+ 1 178.0777 -0.61
179.0854 C14H11+ 1 179.0855 -0.76
180.0934 C14H12+ 1 180.0934 0.18
181.1011 C14H13+ 1 181.1012 -0.32
183.0804 C13H11O+ 1 183.0804 -0.16
183.1168 C14H15+ 1 183.1168 -0.29
184.0882 C13H12O+ 1 184.0883 -0.4
185.0962 C13H13O+ 1 185.0961 0.44
185.1328 C14H17+ 1 185.1325 1.79
186.1039 C13H14O+ 1 186.1039 -0.29
187.1117 C13H15O+ 1 187.1117 -0.03
189.1275 C13H17O+ 1 189.1274 0.48
192.0933 C15H12+ 1 192.0934 -0.51
193.1012 C15H13+ 1 193.1012 -0.1
194.1091 C15H14+ 1 194.109 0.47
195.1168 C15H15+ 1 195.1168 -0.23
196.0883 C14H12O+ 1 196.0883 0.06
197.0962 C14H13O+ 1 197.0961 0.38
197.1324 C15H17+ 1 197.1325 -0.51
198.1039 C14H14O+ 1 198.1039 0.08
199.1117 C14H15O+ 1 199.1117 -0.21
200.1196 C14H16O+ 1 200.1196 0.18
201.1282 C14H17O+ 1 201.1274 4.21
205.1013 C16H13+ 1 205.1012 0.56
206.1089 C16H14+ 1 206.109 -0.47
207.1168 C16H15+ 1 207.1168 -0.23
209.1324 C16H17+ 1 209.1325 -0.57
210.1043 C15H14O+ 1 210.1039 1.96
211.1117 C15H15O+ 1 211.1117 -0.14
211.1481 C16H19+ 1 211.1481 -0.25
212.1196 C15H16O+ 1 212.1196 0.16
213.1272 C15H17O+ 1 213.1274 -0.76
214.1351 C15H18O+ 1 214.1352 -0.53
215.1431 C15H19O+ 1 215.143 0.48
220.1246 C17H16+ 1 220.1247 -0.02
223.1481 C17H19+ 1 223.1481 -0.2
224.1195 C16H16O+ 1 224.1196 -0.42
225.1273 C16H17O+ 1 225.1274 -0.34
225.1638 C17H21+ 1 225.1638 0.16
227.143 C16H19O+ 1 227.143 -0.19
228.151 C16H20O+ 1 228.1509 0.75
233.1317 C18H17+ 1 233.1325 -3.39
235.1482 C18H19+ 1 235.1481 0.22
238.1352 C17H18O+ 1 238.1352 0.09
242.1299 C16H18O2+ 1 242.1301 -0.91
243.1741 C17H23O+ 1 243.1743 -1.12
253.1586 C18H21O+ 1 253.1587 -0.23
271.1692 C18H23O2+ 1 271.1693 -0.06
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
67.0541 4408.7 26
79.0542 6859.1 41
81.0699 9874.8 59
83.0491 33196.3 200
85.0648 1902.9 11
91.0542 7455.4 45
93.0698 10549.3 63
95.0855 6152 37
97.0649 2045.6 12
105.0699 14800.4 89
107.0491 29091.2 175
107.0855 14074.7 85
109.0648 5755 34
109.1013 3166.1 19
117.0699 7459.3 45
119.0854 6465.5 39
121.0648 10955.5 66
129.0698 8400.9 50
131.0489 2293.6 13
131.0855 14988.9 90
133.0648 33112.3 200
133.1011 8314.6 50
135.0805 11516 69
141.0697 9808 59
143.0855 19080.1 115
145.0647 9586.8 57
145.1011 26482.9 160
147.0804 11953.4 72
148.0881 7746.2 46
149.096 3580.8 21
153.0699 1509.2 9
155.0855 13730.4 83
157.0648 20095.1 121
157.1012 9982.9 60
159.0804 44739.4 270
159.1164 5348.6 32
161.0961 8233.4 49
165.0699 3377 20
167.0855 10398.9 62
169.1012 17557.4 106
171.0804 11207.4 67
171.1168 13846.8 83
173.0961 9699.9 58
175.0754 1190.2 7
178.0776 2523.5 15
179.0854 16556.4 100
180.0934 3723.8 22
181.1011 13564.5 82
183.0804 8832.9 53
183.1168 18686.7 112
184.0882 8282.7 50
185.0962 17966.3 108
185.1328 2707.5 16
186.1039 8887.8 53
187.1117 13485.9 81
189.1275 4893.1 29
192.0933 2060.9 12
193.1012 13409.3 81
194.1091 1573 9
195.1168 15919.1 96
196.0883 3506.3 21
197.0962 28949.4 175
197.1324 6555.8 39
198.1039 25652.8 155
199.1117 153240.6 926
200.1196 18794.2 113
201.1282 1744.1 10
205.1013 3394.2 20
206.1089 2936.3 17
207.1168 10320.8 62
209.1324 11165.6 67
210.1043 3109.8 18
211.1117 27528.2 166
211.1481 10608 64
212.1196 14444.2 87
213.1272 9686.8 58
214.1351 46283.4 279
215.1431 5161.5 31
220.1246 8125.2 49
223.1481 3739.5 22
224.1195 11863.4 71
225.1273 31477.8 190
225.1638 3473.3 20
227.143 61831.2 373
228.151 4834.3 29
233.1317 1882.8 11
235.1482 19904 120
238.1352 23867.3 144
242.1299 3345.4 20
243.1741 1328.4 8
253.1586 148822.4 899
271.1692 165245.8 999
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