MassBank Record: IA000150



 12-HHTrE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000150
RECORD_TITLE: 12-HHTrE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-0bti-6940000000-ea52999c8bf1db93909c PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348338407629 59.013 59.0133 3.107504177630924 113.09723977481617 113.097 113.0971 1.2358832912510487 135.11800070369944 135.118 135.1179 0.7453024318528582 163.14929288976333 163.149 163.1491 1.1822913109724584 179.1077611586627 179.108 179.1077 0.34146305652794257 189.16485146915213 189.165 189.1648 0.272086308341437 217.19613557703354 217.196 217.1959 1.0846292842229532 235.20674223058364 235.207 235.2066 0.6047049004191603 261.1858825683594 261.186 261.1858 0.3161288224819744 279.19651525160845 precursor 279.196568414909 -0.19041530790002292 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348338407629 2069246.7770588235 998 113.09723977481617 538485.7635294115 259 135.11800070369944 370515.87764705875 178 163.14929288976333 522222.09411764704 251 179.1077611586627 424864.4117647059 204 189.16485146915213 1179084.270588235 569 217.19613557703354 822689.9829411764 397 235.20674223058364 62112.20694117647 29 261.1858825683594 606881.2876470587 293 279.19651525160845 165679.18347058826 79 //

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