ACCESSION: MSBNK-Chubu_Univ-UT000266
RECORD_TITLE: 9-HpOTrE; 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$NAME: 9-HpOTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0570-0591000000-3312604731d107ca26ae
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  98.800 6250.0 41
  99.080 15625.0 102
  125.200 18750.0 122
  149.200 6250.0 41
  152.000 6250.0 41
  152.160 15625.0 102
  167.200 9375.0 61
  171.084 81250.0 530
  185.109 112500.0 734
  209.040 84375.0 550
  209.360 9375.0 61
  211.053 18750.0 122
  211.200 28125.0 183
  227.169 153125.0 999
  241.120 18750.0 122
  247.040 18750.0 122
  255.200 9375.0 61
  275.280 18750.0 122
  277.120 6250.0 41
  291.180 15625.0 102
  308.800 25000.0 163
  309.040 53125.0 347
//