ACCESSION: MSBNK-ISAS_Dortmund-IA000368
RECORD_TITLE: 9-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_1min0205.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-00fr-0970000000-41ae2742c1a560c73dee
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01366479633477 59.014 59.0135 2.7925192502084615
  71.01349857908525 71.014 71.0137 -2.8363669932555404
  121.10227158358269 121.102 121.1024 -1.060395312773641
  171.10255049892 171.103 171.1029 -2.0426367992729078
  185.11852198745228 185.118 185.1184 0.6589698931854004
  231.21163023150407 231.212 231.2119 -1.1667587002274646
  275.20148255796096 275.202 275.2018 -1.1534882366956933
  293.21261652282016 precursor 293.212218484909 1.3575079279215667
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01366479633477 1095.04755 148
  71.01349857908525 259.5025 32
  121.10227158358269 5419.4063166666665 710
  171.10255049892 6378.9623249999995 857
  185.11852198745228 414.55304 58
  231.21163023150407 877.5738299999999 110
  275.20148255796096 7424.273971428572 998
  293.21261652282016 1345.41588 181
//