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MassBank Record: UT000116

15-HETE; LC-ESI-QIT; MS2; CE:55 V; [M-H]-

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

ACCESSION: UT000116
RECORD_TITLE: 15-HETE; LC-ESI-QIT; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V
AC$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$SPLASH: splash10-052g-3900000000-084e1bd7da1469eba9c3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  96.960 8333.3 666
  109.280 8333.3 666
  142.880 12500.0 999
//

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