ACCESSION: MSBNK-ISAS_Dortmund-IA000018
RECORD_TITLE: 8-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_0001273.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+
CH$LINK: CHEBI CHEBI:72610
CH$LINK: LIPIDMAPS LMFA04000026
CH$LINK: INCHIKEY ZHBVYDMSPDDAKE-VTIZNUJUSA-N
CH$LINK: PUBCHEM CID:11976798

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$SPLASH: splash10-0a4i-0900000000-c7fd5b6f4b4a5c9ce606
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03431701660156 69.034 69.0342 1.6950526197746356
  107.0866303877397 107.087 107.0866 0.28376790090894094
  109.06581185080789 109.066 109.0658 0.10865741495189996
  121.10221446644177 121.102 121.1022 0.11945647366496916
  135.11788940429688 135.118 135.1178 0.6616766768452532
  189.16472695090553 189.165 189.1648 -0.38616642458877964
  243.1753262606534 243.175 243.1753 0.1079906282265714
  281.2275810241699 281.227 281.2272 1.3548624384120456
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03431701660156 19723.091363636362 18
  107.0866303877397 22517.81618181818 21
  109.06581185080789 1045452.2554545455 999
  121.10221446644177 31006.475636363637 29
  135.11788940429688 319858.15090909094 305
  189.16472695090553 73674.24936363635 70
  243.1753262606534 8593.893545454546 8
  281.2275810241699 2873.4356749999997 2
//