ACCESSION: MSBNK-ISAS_Dortmund-IA000046
RECORD_TITLE: 9-HOTrE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-00bc-0390000000-c8f670d85ca10f7a2b4b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0135498046875 59.014 59.0135 0.8439541376039111
  71.01371256510417 71.014 71.0137 0.17693915634055388
  121.10239664713542 121.102 121.1024 -0.02768619437985088
  171.1028580438523 171.103 171.1029 -0.24521003266907182
  185.11842273530505 185.118 185.1184 0.12281493925642939
  231.21193004789808 231.212 231.2119 0.12995826794074208
  275.2018127441406 275.202 275.2018 0.04630834766872274
  293.2123776390439 precursor 293.212218484909 0.5427950299395621
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.0135498046875 734606.2328571429 2
  71.01371256510417 145949.84 0
  121.10239664713542 71443736.1904762 209
  171.1028580438523 163331161.14285713 479
  185.11842273530505 2566783.4380952385 7
  231.21193004789808 14812882.095238095 43
  275.2018127441406 340465459.8095238 999
  293.2123776390439 202471957.33333334 593
//