ACCESSION: MSBNK-Chubu_Univ-UT000264
RECORD_TITLE: 9-HpOTrE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0006-0191000000-0e372ba4aed1f382c17e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  125.080 25000.0 15
  149.120 15625.0 10
  171.144 87500.0 54
  184.240 6250.0 4
  185.040 365625.0 225
  193.120 9375.0 6
  197.072 50000.0 31
  209.120 156250.0 96
  211.200 18750.0 12
  222.990 40625.0 25
  223.200 40625.0 25
  227.120 150000.0 92
  229.147 128125.0 79
  231.223 15625.0 10
  247.128 106250.0 65
  255.120 15625.0 10
  263.120 18750.0 12
  273.141 156250.0 96
  275.156 68750.0 42
  277.200 12500.0 8
  289.040 15625.0 10
  291.144 1625000.0 999
  309.156 359375.0 221
  309.600 12500.0 8
//