ACCESSION: MSBNK-ISAS_Dortmund-IA000022
RECORD_TITLE: 13-HOTrE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0006-0090000000-2d3f908939729d0cf9b9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348622639974 59.013 59.0133 3.1556682940727874
  179.14408583868118 179.144 179.144 0.4791602351747102
  195.13901846749442 195.139 195.1388 1.1195492358069117
  223.1339314778646 223.134 223.1338 0.5892332966830696
  256.13157435825894 256.132 256.1315 0.29031282334170455
  275.2016441708519 275.201 275.2014 0.8872442217091222
  293.2119983491443 precursor 293.212218484909 -0.7507728217463072
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01348622639974 24040.44366666667 0
  179.14408583868118 120798.76823809526 0
  195.13901846749442 7238974.833333333 45
  223.1339314778646 8958743.0 55
  256.13157435825894 3595255.0476190476 22
  275.2016441708519 8945816.976190476 55
  293.2119983491443 160424213.7142857 999
//