ACCESSION: MSBNK-Chubu_Univ-UT000256
RECORD_TITLE: 9-HPODE; 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$NAME: 9-HPODE
CH$NAME: 9-hydroperoxy-10E,12Z-octadecadienoic acid
CH$NAME: (10E,12Z)-9-(Hydroperoxy)-10,12-octadecadienoic acid
CH$NAME: 9(S)-HpODE
CH$NAME: (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid
CH$NAME: 9(S)-HPOD
CH$NAME: 9(S)-HPODE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₂O₄
CH$EXACT_MASS: 312.23006
CH$SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+
CH$LINK: CAS 29774-12-7
CH$LINK: CAYMAN 48410
CH$LINK: CHEBI 34498
CH$LINK: KEGG C14827
CH$LINK: LIPIDBANK DFA8001
CH$LINK: NIKKAJI J711.800G
CH$LINK: INCHIKEY JGUNZIWGNMQSBM-KPWHUNMNSA-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$SPLASH: splash10-0006-0291000000-717423736be9a065d39f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  97.120 20000.0 6
  121.120 17500.0 5
  125.064 42500.0 13
  149.120 15000.0 5
  167.120 35000.0 11
  171.084 120000.0 36
  179.040 5000.0 2
  185.099 737500.0 223
  197.114 187500.0 57
  200.960 12500.0 4
  201.120 5000.0 2
  211.120 30000.0 9
  220.960 7500.0 2
  223.120 10000.0 3
  249.256 112500.0 34
  266.960 7500.0 2
  267.200 5000.0 2
  275.103 65000.0 20
  278.987 20000.0 6
  293.160 3300000.0 999
  294.000 7500.0 2
  311.115 717500.0 217
  311.600 7500.0 2
//