ACCESSION: MSBNK-ISAS_Dortmund-IA000163
RECORD_TITLE: 12-OxoETE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-01b9-0689000000-e9ececeaed3c36f41d9e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348908742269 59.013 59.0133 3.204149279701768
  107.08667182922363 107.087 107.0866 0.6707582800143376
  137.0972048441569 137.097 137.0971 0.7647437975661715
  153.12849299112955 153.128 153.1284 0.6072755253637484
  163.07651011149088 163.076 163.0763 1.2884244423135154
  179.14412562052408 179.144 179.144 0.7012265221446697
  219.17543665568033 219.175 219.1753 0.6234994561231842
  273.22230529785156 273.222 273.2223 0.01939026040015111
  299.2015101114909 299.202 299.2016 -0.3004279024560221
  317.21195729573566 precursor 317.212218484909 -0.8233893844255887
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348908742269 29503.956083333338 8
  107.08667182922363 210739.64833333335 61
  137.0972048441569 35094.04341666667 10
  153.12849299112955 1688392.8583333336 490
  163.07651011149088 323472.7583333333 94
  179.14412562052408 334311.98750000005 97
  219.17543665568033 143673.4491666667 41
  273.22230529785156 3113750.983333333 905
  299.2015101114909 75271.23833333333 21
  317.21195729573566 3436185.358333333 999
//