MassBank Record: IA000023



 13-HOTrE; 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: IA000023
RECORD_TITLE: 13-HOTrE; 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_0001341.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 13-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ CH$LINK: CHEBI CHEBI:72641 CH$LINK: LIPIDMAPS LMFA02000029 CH$LINK: INCHIKEY KLLGGGQNRTVBSU-JDTPQGGVSA-N CH$LINK: PUBCHEM CID:10469728
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$FOCUSED_ION: BASE_PEAK 293.2122 MS$FOCUSED_ION: PRECURSOR_M/Z 293.2122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0006-0190000000-05026e788cb742fe2fd4 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01349105834961 59.013 59.0133 3.2375472920239554 179.14411468505858 179.144 179.144 0.6401836432606898 195.13899917602538 195.139 195.1388 1.0206889936151082 197.1546318054199 197.155 197.1546 0.16132223105124988 223.13391036987304 223.134 223.1338 0.4946353848630839 225.14978790283203 225.150 225.1496 0.8345688024266722 256.131608581543 256.132 256.1315 0.42392889180723314 275.2016082763672 275.201 275.2014 0.7568143447280319 293.2120986938477 precursor 293.212218484909 -0.4085473038960801 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.01349105834961 382536.84050000005 5 179.14411468505858 1112994.4980000001 16 195.13899917602538 1.76452091E7 259 197.1546318054199 55555.6214 0 223.13391036987304 1.23599919E7 181 225.14978790283203 34928.535388888886 0 256.131608581543 1718993.2499999995 25 275.2016082763672 1.28651763E7 188 293.2120986938477 6.80154036E7 999 //

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