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MassBank Record: UT000082

13-HpOTrE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000082
RECORD_TITLE: 13-HpOTrE; 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$NAME: 13-HpOTrE
CH$NAME: 13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid
CH$NAME: (9Z,11E,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid
CH$NAME: 13(S)-HpOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H30O4
CH$EXACT_MASS: 310.21441
CH$SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+
CH$LINK: CAS 67597-26-6
CH$LINK: CAYMAN 45220
CH$LINK: LIPIDBANK DFA8052
CH$LINK: INCHIKEY UYQGVDXDXBAABN-TUAAJWHTSA-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$SPLASH: splash10-052f-0094000000-499d3e9cc9a3cc5fb7a4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  177.040 7291.7 4
  193.280 12500.0 6
  208.960 14583.3 8
  209.162 29166.7 15
  227.133 15625.0 8
  247.140 58333.3 30
  273.200 37500.0 19
  291.141 1937500.0 999
  295.280 7291.7 4
  309.100 1031250.0 532
//

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