ACCESSION: MSBNK-ISAS_Dortmund-IA000148
RECORD_TITLE: 12-HHTrE; 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_0001347.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HHTrE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₇H₂₈O₃
CH$EXACT_MASS: 280.20384
CH$SMILES: CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O
CH$IUPAC: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+
CH$LINK: CHEBI CHEBI:72783
CH$LINK: LIPIDMAPS LMFA01050195
CH$LINK: INCHIKEY KUKJHGXXZWHSBG-GMPNNLDHSA-N
CH$LINK: PUBCHEM CID:5312765

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$FOCUSED_ION: BASE_PEAK 279.1966
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1966
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0490000000-b6e015829999b79e2532
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349173651801 59.013 59.0133 3.249039081210084
  113.09723620944553 113.097 113.0971 1.2043584276872903
  135.11797502305774 135.118 135.1179 0.5552414427253259
  163.149292839898 163.149 163.1491 1.1819856683196113
  179.1077355278863 179.108 179.1077 0.19836046295378965
  189.16486273871527 189.165 189.1648 0.33166167946654684
  217.19610680474176 217.196 217.1959 0.9521576685325931
  235.20665571424695 235.207 235.2066 0.2368736547062409
  261.1858317057292 261.186 261.1858 0.12139147378869414
  279.1963857014974 precursor 279.196568414909 -0.6544257067224285
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01349173651801 257161.0388888889 19
  113.09723620944553 470128.93666666676 35
  135.11797502305774 2606099.5888888887 192
  163.149292839898 514887.8088888889 38
  179.1077355278863 6241848.655555556 463
  189.16486273871527 315840.6533333334 23
  217.19610680474176 2180035.8972222223 161
  235.20665571424695 520756.61111111124 38
  261.1858317057292 4458572.727777776 331
  279.1963857014974 13451927.649999999 999
//