ACCESSION: MSBNK-ISAS_Dortmund-IA000415
RECORD_TITLE: 12-OxoETE; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-0gi0-0869000000-1dc3f8c687aa04d95ab1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  107.0866687905974 107.087 107.0866 0.6423828695296453
  153.12834148467923 153.128 153.1284 -0.382132385506722
  163.07697406942873 163.076 163.0763 4.133460403050247
  179.14345926292887 179.144 179.144 -3.0184492426979967
  219.17545574219776 219.175 219.1753 0.7105827972507179
  273.22237363833193 273.222 273.2223 0.26951801489732286
  317.2124962968453 precursor 317.212218484909 0.8757920410310805
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.0866687905974 594.9934166666667 64
  153.12834148467923 4086.2279 387
  163.07697406942873 890.7868 64
  179.14345926292887 984.948 71
  219.17545574219776 159.1271 11
  273.22237363833193 5070.269341666667 640
  317.2124962968453 7260.924500000001 999
//