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MassBank Record: UT000030

12-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: UT000030
RECORD_TITLE: 12-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$NAME: 12-HETE
CH$NAME: 12S-hydoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-12-Hydroxy-5,8,10,14-icosatetraenoic acid
CH$NAME: 12(S)-HETE
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CAS 54397-83-0
CH$LINK: CAYMAN 34570
CH$LINK: CHEBI 34146
CH$LINK: KEGG C14777
CH$LINK: LIPIDBANK XPR6102
CH$LINK: NIKKAJI J356.364B
CH$LINK: INCHIKEY ZNHVWPKMFKADKW-LQWMCKPYSA-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$SPLASH: splash10-0pxr-0495000000-457b5c2abb8cf041bf1d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  95.120 8333.3 2
  117.200 8333.3 2
  133.120 12500.0 3
  135.227 16666.7 5
  139.152 112500.0 30
  143.120 8333.3 2
  144.880 12500.0 3
  145.120 12500.0 3
  153.140 125000.0 34
  155.040 12500.0 3
  159.120 45833.3 12
  161.112 141666.7 38
  163.058 395833.3 107
  177.138 191666.7 52
  179.110 1350000.0 365
  179.840 12500.0 3
  180.160 12500.0 3
  181.108 175000.0 47
  188.720 12500.0 3
  189.156 116666.7 32
  191.040 16666.7 5
  191.200 16666.7 5
  201.280 12500.0 3
  203.159 612500.0 166
  205.120 25000.0 7
  205.280 12500.0 3
  207.040 104166.7 28
  208.160 16666.7 5
  211.120 16666.7 5
  215.133 95833.3 26
  217.120 20833.3 6
  219.200 12500.0 3
  223.120 16666.7 5
  223.280 20833.3 6
  225.120 12500.0 3
  229.186 475000.0 129
  231.440 8333.3 2
  233.280 8333.3 2
  255.120 41666.7 11
  257.193 3691666.7 999
  257.840 20833.3 6
  265.200 16666.7 5
  275.251 391666.7 106
  283.141 279166.7 76
  291.228 141666.7 38
  299.120 12500.0 3
  301.159 2037500.0 551
  301.600 8333.3 2
  319.154 1962500.0 531
//

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