ACCESSION: MSBNK-Chubu_Univ-UT000113
RECORD_TITLE: 15-HETE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-004i-1591000000-9d6de8ee88a3df3306d7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  97.040 20833.3 499
  113.120 20833.3 499
  113.280 12500.0 300
  175.040 29166.7 699
  175.280 12500.0 300
  189.160 12500.0 300
  201.040 12500.0 300
  203.120 33333.3 799
  215.040 8333.3 200
  221.120 20833.3 499
  229.120 41666.7 999
  257.280 37500.0 899
  319.120 20833.3 499
//