ACCESSION: MSBNK-ISAS_Dortmund-IA000416
RECORD_TITLE: 12-OxoETE; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-
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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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]-

PK$SPLASH: splash10-0uk9-0930000000-ffb5a2f261449d6d0649
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  107.0866929375097 107.087 107.0866 0.8678724479489681
  137.09745001288803 137.097 137.0971 2.553029116009756
  153.12805886108313 153.128 153.1284 -2.22779652156793
  163.07670500008012 163.076 163.0763 2.4835005461949633
  179.1441744518784 179.144 179.144 0.9738081006709995
  219.17512203731593 219.175 219.1753 -0.8119650529188485
  273.2222486054597 273.222 273.2223 -0.18810521820225232
  317.21288901612866 precursor 317.212218484909 2.1138253213299416
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  107.0866929375097 619.398825 213
  137.09745001288803 433.96378 148
  153.12805886108313 2978.697525 999
  163.07670500008012 325.36743 98
  179.1441744518784 1355.80725 478
  219.17512203731593 317.96864500000004 99
  273.2222486054597 1815.1572333333334 646
  317.21288901612866 449.03583 155
//