MassBank Record: IA000149



 12-HHTrE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000149
RECORD_TITLE: 12-HHTrE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 //

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