ACCESSION: MSBNK-Chubu_Univ-UT000073
RECORD_TITLE: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:10 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$NAME: 13-HpOTrE(r)
CH$NAME: 13S-hydroperoxy-6Z,9Z,11E-octadecatrienoic acid
CH$NAME: 13(S)-HpOTrE(gamma)
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₄
CH$EXACT_MASS: 310.21441
CH$SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1
CH$LINK: CAS 121107-97-9
CH$LINK: CAYMAN 45210
CH$LINK: LIPIDBANK DFA8151
CH$LINK: INCHIKEY LYFGXCQTRBQQMX-KYLWABQHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-052f-0096000000-3d985d9506e4845fe1d3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  113.040 9375.0 7
  113.280 6250.0 5
  153.160 6250.0 5
  177.017 84375.0 65
  191.120 9375.0 7
  193.200 6250.0 5
  208.880 4166.7 3
  209.077 89583.3 69
  229.200 9375.0 7
  242.960 6250.0 5
  246.960 17708.3 14
  247.189 298958.3 229
  273.200 9375.0 7
  275.120 15625.0 12
  291.143 1304166.7 999
  309.112 1189583.3 911
//