ACCESSION: MSBNK-Chubu_Univ-UT000265
RECORD_TITLE: 9-HpOTrE; 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$NAME: 9-HpOTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0adm-0491000000-5ebe3ab6f5e4f1423635
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  119.120 6250.0 21
  124.940 9375.0 31
  125.200 6250.0 21
  152.080 12500.0 42
  167.040 9375.0 31
  171.080 168750.0 562
  171.360 9375.0 31
  179.120 6250.0 21
  185.062 153125.0 510
  185.360 9375.0 31
  191.120 9375.0 31
  197.063 62500.0 208
  197.280 15625.0 52
  209.200 178125.0 593
  211.100 25000.0 83
  217.200 12500.0 42
  223.040 9375.0 31
  227.196 256250.0 853
  229.216 15625.0 52
  247.154 100000.0 333
  265.120 9375.0 31
  273.130 21875.0 73
  275.040 46875.0 156
  290.880 15625.0 52
  291.118 300000.0 999
  309.040 87500.0 291
  309.280 46875.0 156
//