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MassBank Record: UT000042

13-HODE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: UT000042
RECORD_TITLE: 13-HODE; 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$NAME: 13-HODE
CH$NAME: 13S-hydroxy-9Z,11E-octadecadienoic acid
CH$NAME: 13-Hydroxyoctadeca-9,11-dienoic acid
CH$NAME: 13(S)-HODE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H32O3
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
CH$LINK: CAS 29623-28-7
CH$LINK: CAYMAN 38610
CH$LINK: LIPIDBANK DFA8023
CH$LINK: NIKKAJI J360.977D
CH$LINK: INCHIKEY HNICUWMFWZBIFP-KDFHGORWSA-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$SPLASH: splash10-002b-0290000000-8d916729fc9d3c641bca
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  99.013 12500.0 4
  113.152 40000.0 13
  159.120 5000.0 2
  169.040 20000.0 7
  169.200 7500.0 3
  171.060 7500.0 3
  177.145 112500.0 38
  179.120 130000.0 44
  181.104 37500.0 13
  187.120 7500.0 3
  195.111 1387500.0 465
  196.960 10000.0 3
  197.120 17500.0 6
  205.132 40000.0 13
  222.160 7500.0 3
  223.160 42500.0 14
  227.180 30000.0 10
  233.214 100000.0 33
  251.229 37500.0 13
  259.184 57500.0 19
  267.200 10000.0 3
  275.166 45000.0 15
  277.180 2982500.0 999
  292.960 15000.0 5
  293.140 17500.0 6
  295.154 2865000.0 960
//

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