ACCESSION: MSBNK-ISAS_Dortmund-IA000149
RECORD_TITLE: 12-HHTrE; 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_0001347.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HHTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-01ti-1890000000-d32e55e3242627d13ebe
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013484057258154 59.013 59.0133 3.118911468367155
  113.09723573572495 113.097 113.0971 1.2001698094515465
  135.1179791618796 135.118 135.1179 0.5858726312643263
  163.14929109461167 163.149 163.1491 1.1712881754699531
  179.10774051441865 179.108 179.1077 0.22620143446627075
  189.16486313763787 189.165 189.1648 0.333770542161241
  217.19609877642463 217.196 217.1959 0.9151941847784371
  235.20667940027573 235.207 235.2066 0.3375767335037261
  261.1858340992647 261.186 261.1858 0.1305555843154367
  279.19643626493564 precursor 279.196568414909 -0.4733223409002888
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013484057258154 1382911.0088235291 499
  113.09723573572495 819665.4070588233 295
  135.1179791618796 1575455.7964705883 567
  163.14929109461167 883449.0441176471 318
  179.10774051441865 2776020.735294118 999
  189.16486313763787 1053528.4005882354 381
  217.19609877642463 2237771.0764705883 807
  235.20667940027573 291548.53176470584 105
  261.1858340992647 2744545.3882352943 991
  279.19643626493564 2045047.414117647 736
//