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MassBank Record: UT000075

13-HpOTrE(r); LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: UT000075
RECORD_TITLE: 13-HpOTrE(r); 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$NAME: 13-HpOTrE(r)
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0a4i-0094000000-1fa58befc8c33206fab3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  99.060 15625.0 40
  113.120 12500.0 32
  139.120 18750.0 47
  165.440 9375.0 24
  177.200 15625.0 40
  191.120 12500.0 32
  193.091 9375.0 24
  209.155 222916.7 564
  227.192 186458.3 472
  229.200 5208.3 13
  241.200 9375.0 24
  247.252 158333.3 401
  290.880 3125.0 8
  291.176 131250.0 332
  291.440 15625.0 40
  309.109 394791.7 999
//

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