ACCESSION: MSBNK-ISAS_Dortmund-IA000047
RECORD_TITLE: 9-HOTrE; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-00fr-0980000000-28f1da60abc450e5eceb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013523483276366 59.014 59.0135 0.39793058142079196
  71.01370124816894 71.014 71.0137 0.01757645278681475
  121.10239524841309 121.102 121.1024 -0.039236108590710174
  171.10284881591798 171.103 171.1029 -0.2991421070979542
  185.1184211730957 185.118 185.1184 0.11437596530030833
  231.21190338134767 231.212 231.2119 0.014624453335065724
  275.20180358886716 275.202 275.2018 0.013040856549478608
  293.21242065429686 precursor 293.212218484909 0.6894985104372698
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013523483276366 5489090.225 28
  71.01370124816894 413373.1825 2
  121.10239524841309 105982242.4 542
  171.10284881591798 158868998.8 813
  185.1184211730957 11810033.8 60
  231.21190338134767 21163147.75 108
  275.20180358886716 195119718.4 999
  293.21242065429686 55303174.2 282
//