MassBank Record: LU078702

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17beta-Trenbolone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: LU078702
RECORD_TITLE: 17beta-Trenbolone; LC-ESI-QFT; MS2; CE: 30; 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 8866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8863

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8104729
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$SPLASH: splash10-00di-0190000000-505b2ea77753c52ea5b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0701 C6H9+ 1 81.0699 2.17
  83.0491 C5H7O+ 1 83.0491 -0.22
  95.0857 C7H11+ 1 95.0855 1.41
  105.0698 C8H9+ 1 105.0699 -0.87
  107.0492 C7H7O+ 1 107.0491 0.09
  107.0855 C8H11+ 1 107.0855 -0.2
  109.1013 C8H13+ 1 109.1012 0.79
  121.0646 C8H9O+ 1 121.0648 -1.53
  131.0855 C10H11+ 1 131.0855 -0.28
  133.0648 C9H9O+ 1 133.0648 -0.27
  133.1011 C10H13+ 1 133.1012 -0.91
  135.0806 C9H11O+ 1 135.0804 1.36
  143.0855 C11H11+ 1 143.0855 -0.22
  145.065 C10H9O+ 1 145.0648 1.25
  145.1011 C11H13+ 1 145.1012 -0.28
  147.0804 C10H11O+ 1 147.0804 -0.39
  155.0857 C12H11+ 1 155.0855 1.2
  157.0648 C11H9O+ 1 157.0648 0.31
  159.0805 C11H11O+ 1 159.0804 0.07
  159.1169 C12H15+ 1 159.1168 0.4
  161.096 C11H13O+ 1 161.0961 -0.27
  169.1013 C13H13+ 1 169.1012 0.56
  171.0803 C12H11O+ 1 171.0804 -0.69
  171.1168 C13H15+ 1 171.1168 -0.03
  173.0962 C12H13O+ 1 173.0961 0.77
  179.0855 C14H11+ 1 179.0855 -0.4
  183.0806 C13H11O+ 1 183.0804 0.81
  183.1168 C14H15+ 1 183.1168 0.01
  185.0962 C13H13O+ 1 185.0961 0.59
  187.1116 C13H15O+ 1 187.1117 -0.52
  189.1275 C13H17O+ 1 189.1274 0.66
  193.1012 C15H13+ 1 193.1012 0.36
  195.1173 C15H15+ 1 195.1168 2.36
  197.0961 C14H13O+ 1 197.0961 -0.13
  197.1326 C15H17+ 1 197.1325 0.83
  198.1039 C14H14O+ 1 198.1039 0.05
  199.1118 C14H15O+ 1 199.1117 0.3
  207.117 C16H15+ 1 207.1168 0.6
  209.1328 C16H17+ 1 209.1325 1.59
  211.1118 C15H15O+ 1 211.1117 0.37
  211.1482 C16H19+ 1 211.1481 0.12
  212.1202 C15H16O+ 1 212.1196 2.85
  213.1275 C15H17O+ 1 213.1274 0.5
  214.1354 C15H18O+ 1 214.1352 0.95
  215.1429 C15H19O+ 1 215.143 -0.59
  224.1191 C16H16O+ 1 224.1196 -1.92
  225.1275 C16H17O+ 1 225.1274 0.62
  225.1641 C17H21+ 1 225.1638 1.33
  227.1431 C16H19O+ 1 227.143 0.32
  235.1481 C18H19+ 1 235.1481 -0.07
  238.1343 C17H18O+ 1 238.1352 -3.74
  243.1744 C17H23O+ 1 243.1743 0.27
  253.1587 C18H21O+ 1 253.1587 0.02
  271.1691 C18H23O2+ 1 271.1693 -0.42
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  81.0701 9482 1
  83.0491 43428.9 7
  95.0857 8697.7 1
  105.0698 6080.6 1
  107.0492 9437.1 1
  107.0855 12761.2 2
  109.1013 6445.6 1
  121.0646 12514.3 2
  131.0855 6876.9 1
  133.0648 30497.5 5
  133.1011 8062.5 1
  135.0806 8431.7 1
  143.0855 18219.7 3
  145.065 7339.7 1
  145.1011 20703.5 3
  147.0804 20336.8 3
  155.0857 7724.2 1
  157.0648 23043.2 3
  159.0805 50150 8
  159.1169 6638.4 1
  161.096 13236.9 2
  169.1013 14133.6 2
  171.0803 12630 2
  171.1168 21806.6 3
  173.0962 8596.9 1
  179.0855 16139.4 2
  183.0806 15593.7 2
  183.1168 16281.8 2
  185.0962 24915.6 4
  187.1116 21607.2 3
  189.1275 48380.9 8
  193.1012 16794.9 2
  195.1173 21103.8 3
  197.0961 75404.9 12
  197.1326 6088.5 1
  198.1039 18242.3 3
  199.1118 290243.8 49
  207.117 10789.9 1
  209.1328 19651 3
  211.1118 55993.8 9
  211.1482 19887 3
  212.1202 11208.3 1
  213.1275 10097.9 1
  214.1354 13405.2 2
  215.1429 7982.6 1
  224.1191 9052.2 1
  225.1275 46238.9 7
  225.1641 13447.9 2
  227.1431 71338.4 12
  235.1481 42060.5 7
  238.1343 11415.3 1
  243.1744 23053.3 3
  253.1587 606513.9 103
  271.1691 5868757 999
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