ACCESSION: MSBNK-Chubu_Univ-UT000067
RECORD_TITLE: 13-HPODE; 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$NAME: 13-HPODE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0006-0093000000-a5d18edef9bbe7bd3026
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  113.020 12500.0 14
  167.120 12500.0 14
  171.200 12500.0 14
  185.120 6250.0 7
  195.187 31250.0 35
  197.120 15625.0 18
  198.960 13541.7 15
  205.120 15625.0 18
  211.092 83333.3 94
  223.120 21875.0 25
  223.280 25000.0 28
  227.120 9375.0 11
  249.120 55208.3 62
  251.120 6250.0 7
  267.040 12500.0 14
  275.200 6250.0 7
  293.153 885416.7 999
  311.121 417708.3 471
//