ACCESSION: MSBNK-Chubu_Univ-UT000038
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0002-0090000000-5cfdd366cb30d77305c1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  195.177 240000.0 8
  233.200 17500.0 1
  277.275 610000.0 19
  278.000 17500.0 1
  295.162 31777500.0 999
  296.006 235000.0 7
  296.240 45000.0 1
  296.600 75000.0 2
  297.120 30000.0 1
//