MassBank Record: LU078701

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17beta-Trenbolone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU078701
RECORD_TITLE: 17beta-Trenbolone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 787
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8845
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8842

CH$NAME: 17beta-Trenbolone
CH$NAME: Trenbolone
CH$NAME: (8S,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.1620
CH$SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
CH$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+/m1/s1
CH$LINK: CAS 10161-33-8
CH$LINK: CHEBI 35018
CH$LINK: KEGG C14261
CH$LINK: PUBCHEM CID:25015
CH$LINK: INCHIKEY MEHHPFQKXOUFFV-OWSLCNJRSA-N
CH$LINK: CHEMSPIDER 23383

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.997 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6705212.75
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 2.99.2

PK$SPLASH: splash10-00di-0090000000-7433559c1a66928c281d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0491 C5H7O+ 1 83.0491 -0.59
  189.1272 C13H17O+ 1 189.1274 -1.12
  197.0959 C14H13O+ 1 197.0961 -0.83
  199.1115 C14H15O+ 1 199.1117 -1
  211.1117 C15H15O+ 1 211.1117 -0.13
  253.1587 C18H21O+ 1 253.1587 0.14
  271.1691 C18H23O2+ 1 271.1693 -0.76
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  83.0491 8512.5 1
  189.1272 13375.6 1
  197.0959 8654 1
  199.1115 36700.2 5
  211.1117 7103.2 1
  253.1587 92331.6 13
  271.1691 7085796.5 999
//