ACCESSION: MSBNK-Chubu_Univ-UT000241
RECORD_TITLE: 9-HODE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00b9-0790000000-d91ecec0a89e8187c941
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  123.200 5000.0 4
  125.040 5000.0 4
  127.120 12500.0 11
  153.200 10000.0 9
  171.052 1122500.0 997
  185.200 12500.0 11
  203.120 10000.0 9
  219.040 7500.0 7
  222.080 7500.0 7
  222.240 10000.0 9
  223.088 25000.0 22
  223.280 5000.0 4
  227.200 10000.0 9
  233.040 5000.0 4
  233.216 30000.0 27
  251.040 7500.0 7
  259.200 7500.0 7
  265.040 7500.0 7
  265.200 5000.0 4
  275.168 27500.0 24
  277.143 1125000.0 999
  293.088 35000.0 31
  295.146 165000.0 147
//