ACCESSION: MSBNK-Chubu_Univ-UT000237
RECORD_TITLE: 9-HODE; LC-ESI-QIT; MS2; CE:20 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$NAME: 9-HODE
CH$NAME: 9S-hydroxy-10E,12Z-octadecadienoic acid
CH$NAME: (10E,12Z)-9-Hydroxy-10,12-octadecadienoic acid
CH$NAME: 9(S)-HODE
CH$NAME: (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid
CH$NAME: (9S)-Hydroxyoctadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
CH$LINK: CAS 73543-67-6
CH$LINK: CAYMAN 38410
CH$LINK: CHEBI 34496
CH$LINK: KEGG C14767
CH$LINK: LIPIDBANK DFA0376
CH$LINK: NIKKAJI J365.920H
CH$LINK: INCHIKEY NPDSHTNEKLQQIJ-ZJHFMPGASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0002-0090000000-99fb4c2c467f036308ff
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  170.640 37500.0 1
  171.140 2950000.0 108
  172.091 325000.0 12
  173.030 32500.0 1
  173.280 17500.0 1
  173.618 57500.0 2
  173.840 17500.0 1
  174.320 25000.0 1
  195.140 17500.0 1
  227.232 40000.0 1
  227.540 15000.0 1
  233.280 230000.0 8
  238.000 25000.0 1
  277.289 7680000.0 281
  277.957 495000.0 18
  278.334 212500.0 8
  278.560 210000.0 8
  278.880 25000.0 1
  279.050 100000.0 4
  279.360 27500.0 1
  295.156 27295000.0 999
  295.978 35000.0 1
  296.344 22500.0 1
  296.592 52500.0 2
  296.920 17500.0 1
//