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MassBank Record: UT000083

13-HpOTrE; LC-ESI-QIT; MS2; CE:15 V; [M-H]-

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

ACCESSION: UT000083
RECORD_TITLE: 13-HpOTrE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-052f-0094000000-6bffa61aace8dd7fa464
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  177.200 6250.0 4
  197.040 6250.0 4
  209.200 41666.7 27
  227.040 25000.0 16
  227.234 26041.7 17
  247.120 15625.0 10
  273.200 22916.7 15
  291.141 1541666.7 999
  309.093 827083.3 536
//

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