ACCESSION: MSBNK-ISAS_Dortmund-IA000036
RECORD_TITLE: 16-HDoHE; 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_0001271.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0a4i-9420000000-4639992a743a973282c4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013437097722836 59.013 59.0133 2.3231665206458394
  125.0970889004794 125.097 125.0971 -0.0887272414317561
  135.11789217862216 135.118 135.1179 -0.05788557868785122
  189.1647352738814 189.165 189.1648 -0.3421678801858425
  233.1544758189808 233.155 233.1546 -0.5326123489049523
  261.1495475769043 261.149 261.1493 0.9480282134182564
  281.2272283380682 281.227 281.2274 -0.6104025845522311
  299.2375183105469 299.238 299.2378 -0.9413565168501636
  325.2169921875 325.217 325.2172 -0.6389960309331052
  343.2274441189236 precursor 343.227868554909 -1.2366011744790686
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013437097722836 237071.4454545454 998
  125.0970889004794 26473.838363636365 110
  135.11789217862216 38871.86918181818 164
  189.1647352738814 49626.12290909092 209
  233.1544758189808 48171.822090909096 203
  261.1495475769043 2987.9588875 12
  281.2272283380682 3613.1141727272725 15
  299.2375183105469 3114.1792 12
  325.2169921875 2725.3976 11
  343.2274441189236 3256.7508666666668 13
//