ACCESSION: MSBNK-ISAS_Dortmund-IA000367
RECORD_TITLE: 9-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_1min0205.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
CH$LINK: CHEBI CHEBI:72625
CH$LINK: INCHIKEY RIGGEAZDTKMXSI-CUHSZNQNSA-N
CH$LINK: PUBCHEM CID:10447175

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$SPLASH: splash10-00bc-0390000000-5c540bec3f12b0ef77a2
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01338571353156 59.014 59.0135 -1.936615663166083
  121.10243110889276 121.102 121.1024 0.25688089393974467
  171.10263646402362 171.103 171.1029 -1.540219227096161
  185.11805294938728 185.118 185.1184 -1.8747494183800018
  231.2116976056444 231.212 231.2119 -0.8753630571147143
  275.2015664196343 275.202 275.2018 -0.8487603122207708
  293.21201973103206 precursor 293.212218484909 -0.6778499135399801
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01338571353156 268.58136 11
  121.10243110889276 4571.448533333333 192
  171.10263646402362 9685.728433333332 404
  185.11805294938728 127.55082999999999 5
  231.2116976056444 854.4789350000001 36
  275.2015664196343 23910.179714285714 999
  293.21201973103206 15627.973833333332 665
//