ACCESSION: MSBNK-ISAS_Dortmund-IA000165
RECORD_TITLE: 12-OxoETE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [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 QExHF03_NM_0001283.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ufr-1910000000-2c565ed590a0cdac3ecb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348322088068 59.013 59.0133 3.1047387738160803
  107.086669921875 107.087 107.0866 0.6529470073358463
  137.09718600186434 137.097 137.0971 0.6273062255500549
  153.1284831653942 153.128 153.1284 0.5431088823298286
  163.07649369673297 163.076 163.0763 1.1877675232463598
  179.14411371404475 179.144 179.144 0.6347633453471017
  219.17539978027344 219.175 219.1753 0.45525327646223857
  273.22237881747157 273.222 273.2223 0.2884737869951951
  299.2016324129972 299.202 299.2016 0.10833163049324783
  317.21178644353694 precursor 317.212218484909 -1.3619947368968817
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348322088068 247033.72363636366 292
  107.086669921875 113954.8230909091 134
  137.09718600186434 159265.15909090906 188
  153.1284831653942 843253.3418181818 998
  163.07649369673297 58501.47263636364 69
  179.14411371404475 457433.96545454545 541
  219.17539978027344 75049.17763636363 88
  273.22237881747157 201577.79272727275 238
  299.2016324129972 13718.25918181818 16
  317.21178644353694 22689.58590909091 26
//