ACCESSION: MSBNK-Chubu_Univ-UT000267
RECORD_TITLE: 9-HpOTrE; LC-ESI-QIT; MS2; CE:35 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$NAME: 9-HpOTrE
CH$NAME: 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid
CH$NAME: 9(S)-HpOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₄
CH$EXACT_MASS: 310.21441
CH$SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+
CH$LINK: CAS 111004-08-1
CH$LINK: CAYMAN 45120
CH$LINK: LIPIDBANK DFA8050
CH$LINK: INCHIKEY RWKJTIHNYSIIHW-WYVZXCPWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-056r-0391000000-bb8b29571da72fb7982c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  96.720 12500.0 143
  153.040 9375.0 107
  166.800 6250.0 71
  171.100 28125.0 321
  185.110 28125.0 321
  208.880 12500.0 143
  209.040 43750.0 500
  209.360 21875.0 250
  211.120 9375.0 107
  223.200 9375.0 107
  227.189 87500.0 999
  241.240 9375.0 107
  275.120 18750.0 214
  308.833 25000.0 285
//