ACCESSION: MSBNK-ISAS_Dortmund-IA000048
RECORD_TITLE: 9-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_0000137.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$SPLASH: splash10-00di-0930000000-17d5a67023747db1e838
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352424621582 59.014 59.0135 0.41085880044059253
  71.01369895935059 71.014 71.0137 -0.014654206358885327
  121.102392578125 121.102 121.1024 -0.06128594481144156
  171.10284881591798 171.103 171.1029 -0.2991421070979542
  185.1184295654297 185.118 185.1184 0.15971091841342405
  231.2119171142578 231.212 231.2119 0.07401979655161298
  275.2018356323242 275.202 275.2018 0.12947707546683304
  293.2124710083008 precursor 293.212218484909 0.8612307941955664
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01352424621582 9229226.5 89
  71.01369895935059 950406.3814999999 9
  121.102392578125 67823738.6 655
  171.10284881591798 103475584.6 999
  185.1184295654297 10922082 105
  231.2119171142578 8307272.975 80
  275.2018356323242 51511399.4 497
  293.2124710083008 11813042.175 113
//