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MassBank Record: UT000068

13-HPODE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

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

ACCESSION: UT000068
RECORD_TITLE: 13-HPODE; 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$NAME: 13-HPODE
CH$NAME: 13S-hydroperoxy-9Z,11E-octadecadienoic acid
CH$NAME: 13-Hydroperoxyoctadeca-9,11-dienoic acid
CH$NAME: 13(S)-HpODE
CH$NAME: (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate
CH$NAME: (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
CH$NAME: 13(S)-HPODE
CH$NAME: 13S-Hydroperoxy-9Z,11E-octadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H32O4
CH$EXACT_MASS: 312.23006
CH$SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+
CH$LINK: CAS 33964-75-9
CH$LINK: CAYMAN 48610
CH$LINK: CHEBI 15655
CH$LINK: KEGG C04717
CH$LINK: LIPIDBANK DFA8002
CH$LINK: NIKKAJI J360.976F
CH$LINK: PUBCHEM CID:7289
CH$LINK: INCHIKEY JDSRHVWSAMTSSN-WWYDAZRDSA-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$SPLASH: splash10-01ox-0293000000-54ff092568106a594328
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  125.120 9375.0 26
  155.200 6250.0 18
  167.020 9375.0 26
  171.120 18750.0 53
  180.960 15625.0 44
  183.080 6250.0 18
  184.960 12500.0 35
  185.120 9375.0 26
  193.040 6250.0 18
  193.200 12500.0 35
  195.090 25000.0 70
  197.200 12500.0 35
  205.040 16666.7 47
  211.145 72916.7 205
  223.113 115625.0 325
  227.120 21875.0 62
  249.280 12500.0 35
  249.440 12500.0 35
  275.120 9375.0 26
  293.166 355208.3 999
  293.520 12500.0 35
  310.880 9375.0 26
  311.183 244791.7 688
//

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