MassBank Record: IA000417

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12-OxoETE; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]1-

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

ACCESSION: IA000417
RECORD_TITLE: 12-OxoETE; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]1-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0165.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-OxoETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:34151
CH$LINK: LIPIDMAPS LMFA03060019
CH$LINK: INCHIKEY GURBRQGDZZKITB-VXBMJZGYSA-N
CH$LINK: PUBCHEM CID:5283162

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-

PK$SPLASH: splash10-0ufr-0900000000-37f68d4003bddb99c212
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  153.12889543462518 153.128 153.1284 3.2354195903145655
  179.14361165116108 179.144 179.144 -2.1678026555447705
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  153.12889543462518 846.8023000000001 998
  179.14361165116108 475.5651 540
//