ACCESSION: MSBNK-Athens_Univ-AU282402
RECORD_TITLE: Trenbolone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.941 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: splash10-00di-0090000000-27583bbe55e94a42d4d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0792 C11H11O+ 1 159.0804 -7.89
189.1261 C13H17O+ 1 189.1274 -6.61
197.0953 C14H13O+ 1 197.0961 -4.22
198.1019 C14H14O+ 1 198.1039 -10.05
199.111 C14H15O+ 1 199.1117 -3.5
200.1148 C13[13]CH15O+ 1 200.1156 -4.18
211.1107 C15H15O+ 1 211.1117 -4.74
214.1341 C15H18O+ 1 214.1352 -5.07
225.1264 C16H17O+ 1 225.1274 -4.38
227.1424 C16H19O+ 1 227.143 -3
235.1474 C18H19+ 1 235.1481 -2.9
253.1587 C18H21O+ 1 253.1587 -0.14
254.1617 C17[13]CH21O+ 1 254.1626 -3.43
271.1695 C18H23O2+ 1 271.1693 1.04
272.1728 C17[13]CH23O2+ 1 272.1732 -1.32
273.1757 C16[13]C2H23O2+ 1 273.1765 -3.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
159.0792 18740 8
189.1261 17720 7
197.0953 28024 12
198.1019 13072 5
199.111 127712 55
200.1148 20480 8
211.1107 22296 9
214.1341 12912 5
225.1264 20896 9
227.1424 32972 14
235.1474 15156 6
253.1587 254160 111
254.1617 42200 18
271.1695 2281592 999
272.1728 345308 151
273.1757 30712 13
//
