ACCESSION: MSBNK-Chubu_Univ-UT000238
RECORD_TITLE: 9-HODE; 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$NAME: 9-HODE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-002b-0190000000-1992dd3521a6570bc3f1
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  141.280 15000.0 1
  153.120 52500.0 3
  153.301 22500.0 1
  170.320 22500.0 1
  170.480 35000.0 2
  171.152 6412500.0 354
  171.687 372500.0 21
  172.045 330000.0 18
  172.320 110000.0 6
  172.560 70000.0 4
  172.720 35000.0 2
  172.880 57500.0 3
  173.051 195000.0 11
  173.200 110000.0 6
  173.457 45000.0 2
  173.773 12500.0 1
  173.920 17500.0 1
  174.173 77500.0 4
  174.492 37500.0 2
  174.840 25000.0 1
  175.120 12500.0 1
  175.720 20000.0 1
  176.000 10000.0 1
  177.040 17500.0 1
  177.760 12500.0 1
  179.440 27500.0 2
  180.160 10000.0 1
  181.220 15000.0 1
  181.520 17500.0 1
  185.120 27500.0 2
  185.440 12500.0 1
  194.960 10000.0 1
  195.360 12500.0 1
  223.180 37500.0 2
  227.200 40000.0 2
  227.520 15000.0 1
  233.273 580000.0 32
  234.140 10000.0 1
  238.103 25000.0 1
  251.288 60000.0 3
  251.520 17500.0 1
  259.232 85000.0 5
  275.107 22500.0 1
  275.280 20000.0 1
  277.235 16440000.0 909
  277.964 810000.0 45
  278.301 202500.0 11
  278.594 470000.0 26
  278.818 207500.0 11
  279.053 97500.0 5
  279.360 37500.0 2
  279.520 10000.0 1
  279.760 20000.0 1
  280.320 10000.0 1
  280.560 15000.0 1
  293.040 37500.0 2
  293.280 25000.0 1
  293.560 15000.0 1
  295.159 18077500.0 999
  295.920 22500.0 1
  296.064 22500.0 1
  296.320 22500.0 1
  296.507 10000.0 1
//