ACCESSION: MSBNK-ISAS_Dortmund-IA000350
RECORD_TITLE: 12-HHTrE; LC-ESI-QTOF; MS2; CE: 20.0; 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_1min0089.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 279.196594238281
MS$FOCUSED_ION: PRECURSOR_M/Z 279.196594238281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03g0-0950000000-7b5482974a0faaecc3b8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  113.09724358147476 113.097 113.0971 1.2695416129734143
  135.11812891301443 135.118 135.1179 1.694172381664696
  163.1487038224624 163.149 163.1491 -2.428315801855305
  179.10778438528317 179.108 179.1077 0.47114268770385015
  189.16478535706003 189.165 189.1648 -0.07740837604798345
  217.19620973501975 217.196 217.1959 1.4260629218654408
  261.1853822033166 261.186 261.1858 -1.5996148466256614
  279.1966506094713 precursor 279.196568414909 0.2943967499162749
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  113.09724358147476 871.8846659999999 373
  135.11812891301443 809.4746666666666 353
  163.1487038224624 1109.198825 478
  179.10778438528317 1025.496625 442
  189.16478535706003 2373.2128 999
  217.19620973501975 1613.6339571428568 684
  261.1853822033166 1415.370075 626
  279.1966506094713 694.7869000000001 285
//