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MassBank Record: UT000040

13-HODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-

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

ACCESSION: UT000040
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0002-0190000000-7992ef64c6fcce6d905f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  113.080 15000.0 1
  171.173 22500.0 1
  177.120 35000.0 2
  177.280 15000.0 1
  179.224 100000.0 4
  181.120 15000.0 1
  181.260 30000.0 1
  194.480 25000.0 1
  194.750 12500.0 1
  195.167 4302500.0 187
  195.760 155000.0 7
  196.023 82500.0 4
  196.353 150000.0 7
  196.603 67500.0 3
  196.940 27500.0 1
  197.234 22500.0 1
  197.840 15000.0 1
  223.232 15000.0 1
  227.200 22500.0 1
  227.600 12500.0 1
  233.247 232500.0 10
  251.300 122500.0 5
  259.305 42500.0 2
  277.251 6745000.0 294
  278.034 287500.0 13
  278.240 67500.0 3
  278.400 30000.0 1
  278.610 92500.0 4
  278.880 17500.0 1
  279.160 32500.0 1
  280.480 20000.0 1
  293.329 60000.0 3
  295.161 22927500.0 999
  295.845 90000.0 4
  296.057 25000.0 1
  296.336 25000.0 1
  296.580 22500.0 1
  296.960 17500.0 1
//

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