ACCESSION: MSBNK-ISAS_Dortmund-IA000034
RECORD_TITLE: 16-HDoHE; 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_0001271.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 16-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+
CH$LINK: CHEBI CHEBI:72613
CH$LINK: LIPIDMAPS LMFA04000031
CH$LINK: INCHIKEY CSXQXWHAGLIFIH-VUARBJEWSA-N
CH$LINK: PUBCHEM CID:11595378

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$FOCUSED_ION: BASE_PEAK 343.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001l-0296000000-822f6d745020e3d49fd0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01343675093217 59.013 59.0133 2.317290037539296
  125.09709791703658 125.097 125.0971 -0.016650773046034496
  135.11790882457387 135.118 135.1179 0.06531017631237784
  189.16473111239347 189.165 189.1648 -0.3641671523873111
  233.15439675071022 233.155 233.1546 -0.8717361345673023
  261.1493447043679 261.149 261.1493 0.17118318109709854
  281.2271922718395 281.227 281.2274 -0.7386483696115167
  299.23771528764206 299.238 299.2378 -0.28309377340513603
  325.2169078480114 325.217 325.2172 -0.8983288357059268
  343.2272976962003 precursor 343.227868554909 -1.6632061699985266
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01343675093217 39268.6860909091 20
  125.09709791703658 83805.97954545455 44
  135.11790882457387 89507.52081818182 47
  189.16473111239347 375454.9890909091 199
  233.15439675071022 1880626.8454545452 999
  261.1493447043679 94680.77681818182 50
  281.2271922718395 190164.1227272727 101
  299.23771528764206 172169.86636363636 91
  325.2169078480114 220544.9209090909 117
  343.2272976962003 1581428.4363636365 840
//