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MassBank Record: UT000112

15-HETE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: UT000112
RECORD_TITLE: 15-HETE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 15-HETE
CH$NAME: 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-15-Hydroxy-5,8,11,14-icosatetraenoic acid
CH$NAME: 15(S)-HETE
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate
CH$NAME: (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
CH$LINK: CAS 54845-95-3
CH$LINK: CAYMAN 34720
CH$LINK: CHEBI 15558
CH$LINK: KEGG C04742
CH$LINK: LIPIDBANK DFA8140
CH$LINK: NIKKAJI J246.650C
CH$LINK: PUBCHEM CID:5280724
CH$LINK: INCHIKEY JSFATNQSLKRBCI-VAEKSGALSA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-0pdi-0693000000-f4fd2c47e2e2d4e7686c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  82.960 12500.0 22
  98.960 12500.0 22
  113.074 75000.0 133
  139.040 62500.0 111
  147.133 58333.3 104
  160.960 50000.0 89
  161.093 50000.0 89
  163.027 58333.3 104
  167.060 12500.0 22
  175.040 266666.7 474
  177.120 29166.7 52
  177.280 16666.7 30
  183.040 20833.3 37
  189.200 12500.0 22
  193.040 20833.3 37
  199.120 16666.7 30
  200.960 20833.3 37
  201.147 16666.7 30
  201.280 20833.3 37
  203.096 104166.7 185
  205.120 20833.3 37
  215.200 33333.3 59
  219.080 41666.7 74
  221.120 58333.3 104
  223.040 16666.7 30
  229.160 120833.3 215
  255.120 8333.3 15
  257.178 562500.0 999
  257.520 12500.0 22
  259.040 8333.3 15
  273.120 8333.3 15
  275.280 29166.7 52
  283.280 20833.3 37
  301.142 179166.7 318
  319.099 245833.3 437
//

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