ACCESSION: MSBNK-ISAS_Dortmund-IA000511
RECORD_TITLE: 13-HOTrE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0099.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 293.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 293.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0090000000-dbf60bcfb6bf02624417
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013063903350876 59.013 59.0133 -4.000736259881628
  179.14366916373064 179.144 179.144 -1.8467616518327574
  195.13903307674613 195.139 195.1388 1.1944151863179582
  223.1332082764412 223.134 223.1338 -2.6518777470795327
  275.2019038192265 275.201 275.2014 1.8307291554267524
  293.21234705217 precursor 293.212218484909 0.4384785248296717
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.013063903350876 495.005 3
  179.14366916373064 182.302585 1
  195.13903307674613 5616.546157142858 45
  223.1332082764412 2768.9219000000007 22
  275.2019038192265 6603.2019500000015 52
  293.21234705217 123019.57371428573 999
//