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MassBank Record: UT000177

5-HETE; LC-ESI-QIT; MS2; CE:45 V; [M-H]-

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

ACCESSION: UT000177
RECORD_TITLE: 5-HETE; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0aor-9620000000-8cfab24155dae08cc2ca
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  56.320 20833.3 999
  58.960 8333.3 400
  115.200 20833.3 999
  257.120 8333.3 400
//

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