ACCESSION: MSBNK-ISAS_Dortmund-IA000024
RECORD_TITLE: 13-HOTrE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-006y-0490000000-2cb21399ab589768db04
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013488578796384 59.013 59.0133 3.1955304378121725
  179.14411468505858 179.144 179.144 0.64018364326069
  195.13897781372071 195.139 195.1388 0.9112166350298345
  197.1547538757324 197.155 197.1546 0.780482587948832
  223.13389587402344 223.134 223.1338 0.42967055385417796
  225.14974011872945 225.150 225.1496 0.622336124285292
  256.13153381347655 256.132 256.1315 0.13201607980929464
  275.20162200927734 275.201 275.2014 0.8067156539373963
  293.21211700439454 precursor 293.212218484909 -0.3460992007112451
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013488578796384 922787.3615 67
  179.14411468505858 1669817.6300000001 122
  195.13897781372071 10339225.5 754
  197.1547538757324 124503.4473 9
  223.13389587402344 7642642.575 558
  225.14974011872945 53668.726736842116 3
  256.13153381347655 128145.11770000002 9
  275.20162200927734 4753445.835 348
  293.21211700439454 13648587.34 999
//