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MassBank Record: UT000174

5-HETE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

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

ACCESSION: UT000174
RECORD_TITLE: 5-HETE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-1000-0293000000-6e834102b17e5bbec6fc
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.920 8333.3 2
  55.840 12500.0 4
  56.400 8333.3 2
  57.100 20833.3 6
  70.987 16666.7 5
  114.220 16666.7 5
  115.026 1233333.3 367
  115.360 29166.7 9
  115.540 12500.0 4
  116.960 8333.3 2
  128.880 20833.3 6
  129.040 12500.0 4
  129.200 16666.7 5
  161.040 8333.3 2
  163.102 66666.7 20
  175.120 12500.0 4
  177.180 187500.0 56
  177.600 12500.0 4
  189.192 75000.0 22
  191.040 16666.7 5
  203.170 2320833.3 691
  205.120 54166.7 16
  215.178 100000.0 30
  222.880 25000.0 7
  223.240 20833.3 6
  229.155 408333.3 122
  231.120 25000.0 7
  245.120 25000.0 7
  247.173 229166.7 68
  255.120 12500.0 4
  257.198 3354166.7 999
  259.173 25000.0 7
  273.120 12500.0 4
  275.196 216666.7 65
  283.160 50000.0 15
  283.360 16666.7 5
  301.174 1370833.3 408
  301.700 12500.0 4
  319.163 1145833.3 341
//

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