ACCESSION: MSBNK-Chubu_Univ-UT000268
RECORD_TITLE: 9-HpOTrE; 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$NAME: 9-HpOTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-056r-0290000000-ea2640a6cb224ba6e8ba
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  171.040 6250.0 333
  185.200 6250.0 333
  209.140 18750.0 999
  227.120 12500.0 666
  227.280 12500.0 666
//