ACCESSION: MSBNK-UFZ-WANA224311C9CFPH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-00di-0190000000-e5906b9f62a98baf3068
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0697 C6H9+ 1 81.0699 -1.68
83.0489 C5H7O+ 1 83.0491 -2.33
91.0539 C7H7+ 1 91.0542 -3.57
93.0698 C7H9+ 1 93.0699 -1.05
95.0852 C7H11+ 1 95.0855 -3.47
105.0698 C8H9+ 1 105.0699 -1.15
107.049 C7H7O+ 1 107.0491 -1.49
107.0852 C8H11+ 1 107.0855 -2.99
109.0647 C7H9O+ 1 109.0648 -0.63
109.101 C8H13+ 1 109.1012 -1.62
121.0646 C8H9O+ 1 121.0648 -1.33
129.0696 C10H9+ 1 129.0699 -1.87
131.0854 C10H11+ 1 131.0855 -1.14
133.0645 C9H9O+ 1 133.0648 -2.2
133.101 C10H13+ 1 133.1012 -1.46
141.0693 C11H9+ 1 141.0699 -4.13
143.0853 C11H11+ 1 143.0855 -1.84
145.0645 C10H9O+ 1 145.0648 -1.76
145.101 C11H13+ 1 145.1012 -1.5
147.0803 C10H11O+ 1 147.0804 -0.91
149.0956 C10H13O+ 1 149.0961 -3.56
155.0851 C12H11+ 1 155.0855 -2.75
157.0645 C11H9O+ 1 157.0648 -1.6
157.1012 C12H13+ 1 157.1012 -0.1
159.0802 C11H11O+ 1 159.0804 -1.69
159.1166 C12H15+ 1 159.1168 -1.17
161.0958 C11H13O+ 1 161.0961 -1.68
169.1007 C13H13+ 1 169.1012 -2.85
171.08 C12H11O+ 1 171.0804 -2.49
171.1164 C13H15+ 1 171.1168 -2.45
173.0956 C12H13O+ 1 173.0961 -2.89
179.0849 C14H11+ 1 179.0855 -3.32
181.1009 C14H13+ 1 181.1012 -1.58
183.0799 C13H11O+ 1 183.0804 -2.83
183.1169 C14H15+ 1 183.1168 0.29
184.0875 C13H12O+ 1 184.0883 -4.21
185.0961 C13H13O+ 1 185.0961 -0.14
187.1116 C13H15O+ 1 187.1117 -1.01
189.127 C13H17O+ 1 189.1274 -2.27
193.1011 C15H13+ 1 193.1012 -0.33
195.1168 C15H15+ 1 195.1168 -0.07
197.0958 C14H13O+ 1 197.0961 -1.55
197.1321 C15H17+ 1 197.1325 -1.98
198.1035 C14H14O+ 1 198.1039 -1.92
199.1114 C14H15O+ 1 199.1117 -1.9
207.1162 C16H15+ 1 207.1168 -3.18
209.1321 C16H17+ 1 209.1325 -1.81
211.1114 C15H15O+ 1 211.1117 -1.51
211.1483 C16H19+ 1 211.1481 0.62
212.1192 C15H16O+ 1 212.1196 -1.64
213.127 C15H17O+ 1 213.1274 -1.62
214.1349 C15H18O+ 1 214.1352 -1.46
215.1433 C15H19O+ 1 215.143 1.19
224.1194 C16H16O+ 1 224.1196 -0.69
225.1271 C16H17O+ 1 225.1274 -1.5
225.1635 C17H21+ 1 225.1638 -1.33
227.1426 C16H19O+ 1 227.143 -2
235.1477 C18H19+ 1 235.1481 -1.73
238.1346 C17H18O+ 1 238.1352 -2.47
243.1742 C17H23O+ 1 243.1743 -0.68
253.1583 C18H21O+ 1 253.1587 -1.61
271.1688 C18H23O2+ 1 271.1693 -1.86
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
81.0697 5395.2 2
83.0489 34880.2 13
91.0539 3381.8 1
93.0698 3035.7 1
95.0852 4224.7 1
105.0698 4540.9 1
107.049 7169 2
107.0852 8959.7 3
109.0647 3535.3 1
109.101 2981.9 1
121.0646 9919.1 3
129.0696 3281.8 1
131.0854 5688.3 2
133.0645 17610.9 6
133.101 7361.7 2
141.0693 3220.9 1
143.0853 10252.7 4
145.0645 4615.4 1
145.101 16338.3 6
147.0803 11852.1 4
149.0956 5308.9 2
155.0851 3729.1 1
157.0645 13688.8 5
157.1012 5266.2 2
159.0802 31706.1 12
159.1166 3788.9 1
161.0958 7151.5 2
169.1007 8690.7 3
171.08 4999.2 1
171.1164 14506.1 5
173.0956 8222.5 3
179.0849 7962.7 3
181.1009 5147.1 2
183.0799 8706.3 3
183.1169 9701.1 3
184.0875 2863.7 1
185.0961 18220.9 7
187.1116 19217 7
189.127 33662.1 13
193.1011 9305.6 3
195.1168 12479.1 4
197.0958 43487.5 17
197.1321 5370.7 2
198.1035 9798.1 3
199.1114 210582.1 83
207.1162 4151.6 1
209.1321 12945.4 5
211.1114 38392.8 15
211.1483 9334.2 3
212.1192 8558.1 3
213.127 7761.1 3
214.1349 14821.3 5
215.1433 5121.9 2
224.1194 4641.3 1
225.1271 36274.7 14
225.1635 11070.2 4
227.1426 54076 21
235.1477 23670.6 9
238.1346 8618.1 3
243.1742 12184.5 4
253.1583 374704.5 148
271.1688 2517273.8 999
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