ACCESSION: MSBNK-Chubu_Univ-UT000041
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0002-0190000000-99278bf5a19c150d8ac7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  113.102 35000.0 3
  169.120 25000.0 2
  177.155 125000.0 10
  179.204 180000.0 15
  180.560 15000.0 1
  180.880 7500.0 1
  181.096 25000.0 2
  181.280 32500.0 3
  194.640 7500.0 1
  195.152 3725000.0 309
  195.880 52500.0 4
  196.560 10000.0 1
  196.910 12500.0 1
  205.360 7500.0 1
  222.160 17500.0 1
  222.480 15000.0 1
  227.200 22500.0 2
  227.440 10000.0 1
  231.360 7500.0 1
  233.290 207500.0 17
  239.440 7500.0 1
  249.280 7500.0 1
  251.040 67500.0 6
  251.304 60000.0 5
  259.172 65000.0 5
  259.360 22500.0 2
  259.600 10000.0 1
  267.280 12500.0 1
  275.120 25000.0 2
  275.440 7500.0 1
  277.207 6817500.0 566
  277.975 62500.0 5
  278.240 75000.0 6
  278.560 25000.0 2
  293.120 102500.0 9
  293.280 27500.0 2
  295.163 12035000.0 999
  295.980 22500.0 2
  296.560 30000.0 2
//