ACCESSION: MSBNK-Chubu_Univ-UT000175
RECORD_TITLE: 5-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$NAME: 5-HETE
CH$NAME: 5S-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-5-Hydroxy-5,8,11,14-icosatetraenoic acid
CH$NAME: 5(S)-HETE
CH$NAME: (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid
CH$NAME: 5-Hydroxyeicosatetraenoate
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
CH$LINK: CAS 70608-72-9
CH$LINK: CAYMAN 34230
CH$LINK: CHEBI 28209
CH$LINK: KEGG C04805
CH$LINK: LIPIDBANK DFA8129 XPR6101
CH$LINK: NIKKAJI J246.648A
CH$LINK: PUBCHEM CID:5280733
CH$LINK: INCHIKEY KGIJOOYOSFUGPC-JGKLHWIESA-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$SPLASH: splash10-1000-0390000000-61ebc99aa5f8333b07d2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.200 8333.3 14
  110.980 12500.0 22
  115.022 395833.3 683
  128.800 8333.3 14
  163.120 12500.0 22
  175.173 25000.0 43
  177.143 16666.7 29
  203.179 579166.7 999
  215.093 29166.7 50
  229.168 116666.7 201
  245.120 12500.0 22
  247.160 37500.0 65
  257.169 341666.7 589
  301.120 70833.3 122
  319.147 16666.7 29
//