ACCESSION: MSBNK-Chubu_Univ-UT000240
RECORD_TITLE: 9-HODE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-004i-0390000000-038ea285dd347f7058bd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  123.040 7500.0 1
  124.984 30000.0 6
  127.040 17500.0 3
  141.040 12500.0 2
  151.280 12500.0 2
  153.080 22500.0 4
  155.040 5000.0 1
  169.120 5000.0 1
  171.075 2482500.0 459
  179.200 7500.0 1
  185.000 37500.0 7
  185.280 7500.0 1
  205.200 30000.0 6
  221.040 30000.0 6
  222.240 25000.0 5
  223.120 20000.0 4
  227.170 22500.0 4
  231.200 5000.0 1
  233.147 187500.0 35
  241.280 5000.0 1
  249.200 7500.0 1
  251.240 52500.0 10
  257.120 17500.0 3
  259.168 120000.0 22
  267.168 32500.0 6
  275.167 60000.0 11
  277.171 5397500.0 999
  277.840 5000.0 1
  278.000 7500.0 1
  293.200 35000.0 6
  295.146 1245000.0 230
//