ACCESSION: MSBNK-Chubu_Univ-UT000043
RECORD_TITLE: 13-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$NAME: 13-HODE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-002b-0490000000-b07977e82ec1beabd69e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  113.040 5000.0 9
  171.040 5000.0 9
  177.138 17500.0 30
  179.120 15000.0 26
  181.120 7500.0 13
  194.720 5000.0 9
  195.137 415000.0 715
  197.120 10000.0 17
  205.200 10000.0 17
  220.160 12500.0 22
  223.040 10000.0 17
  223.200 10000.0 17
  233.120 7500.0 13
  251.200 7500.0 13
  259.120 27500.0 47
  259.280 12500.0 22
  267.200 5000.0 9
  275.200 7500.0 13
  277.142 580000.0 999
  293.120 5000.0 9
  295.125 310000.0 534
//