ACCESSION: MSBNK-ISAS_Dortmund-IA000512
RECORD_TITLE: 13-HOTrE; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0007-0390000000-ddb300279041b0649984
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01323746035196 59.013 59.0133 -1.059755140647836
  179.14400791411427 179.144 179.144 0.04417738946211416
  195.13873960656568 195.139 195.1388 -0.30948962642202893
  197.15478067718814 197.155 197.1546 0.9164239036869412
  223.13391089387028 223.134 223.1338 0.4969837392671357
  225.14885935211547 225.150 225.1496 -3.289581169706184
  275.2012412369858 275.201 275.2014 -0.5768975528580448
  293.21190127591245 precursor 293.212218484909 -1.081840989292644
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01323746035196 502.2127 30
  179.14400791411427 985.29437 61
  195.13873960656568 9104.820328571428 564
  197.15478067718814 183.959225 11
  223.13391089387028 6654.989216666666 420
  225.14885935211547 197.89307 13
  275.2012412369858 5069.5377499999995 312
  293.21190127591245 16069.941571428571 999
//