MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT000090

13-HpOTrE; LC-ESI-QIT; MS2; CE:50 V; [M-H]-

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

ACCESSION: MSBNK-Chubu_Univ-UT000090
RECORD_TITLE: 13-HpOTrE; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a50-0990000000-c19b53267b2fe3eb9291
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  137.040 6250.0 999
  209.040 6250.0 999
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo