ACCESSION: MSBNK-ISAS_Dortmund-IA000164
RECORD_TITLE: 12-OxoETE; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0uk9-0941000000-06218c9308c90c44aa87
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349015669389 59.013 59.0133 3.2222684359469436
  107.08666853471236 107.087 107.0866 0.639993354478762
  137.09720264781606 137.097 137.0971 0.7487234670857653
  153.12849842418325 153.128 153.1284 0.6427559044530924
  163.07651589133522 163.076 163.0763 1.323867019449838
  179.1441192626953 179.144 179.144 0.6657364762818907
  219.1754344593395 219.175 219.1753 0.6134785237922815
  273.2223177823153 273.222 273.2223 0.06508368944459254
  299.2015852494673 299.202 299.2016 -0.04929964497301131
  317.2120250355114 precursor 317.212218484909 -0.6098422013754011
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01349015669389 133548.0627272727 70
  107.08666853471236 234202.50272727272 123
  137.09720264781606 119615.16181818182 63
  153.12849842418325 1891945.0727272728 999
  163.07651589133522 181573.15454545454 95
  179.1441192626953 739619.8563636363 390
  219.1754344593395 176505.25 93
  273.2223177823153 1477290.0545454544 780
  299.2015852494673 54459.86245454546 28
  317.2120250355114 359833.84181818186 190
//