ACCESSION: MSBNK-ISAS_Dortmund-IA000023
RECORD_TITLE: 13-HOTrE; 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_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]-

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 17645209.1 259
  197.1546318054199 55555.6214 0
  223.13391036987304 12359991.9 181
  225.14978790283203 34928.535388888886 0
  256.131608581543 1718993.2499999995 25
  275.2016082763672 12865176.3 188
  293.2120986938477 68015403.6 999
//