ACCESSION: MSBNK-ISAS_Dortmund-IA000137
RECORD_TITLE: 11-HDoHE; 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_0001275.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
CH$LINK: CHEBI CHEBI:72794
CH$LINK: LIPIDMAPS LMFA04000028
CH$LINK: INCHIKEY LTERDCBCHFKFRI-BGKMTWLOSA-N
CH$LINK: PUBCHEM CID:11631564

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

PK$SPLASH: splash10-00di-2910000000-a9c265d0738dede77a23
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346397399902 59.013 59.0133 2.7785939614029345
  95.05023193359375 95.050 95.0502 0.33596556079001266
  121.1022268931071 121.102 121.1022 0.22206951731727712
  149.13345845540366 149.133 149.1333 1.0625085319946586
  165.09202575683594 165.092 165.0919 0.7617383767941331
  194.0947354634603 194.095 194.0946 0.6979249307938092
  281.22723897298175 281.227 281.2273 -0.21700246826318423
  299.2376963297526 299.238 299.2378 -0.34644769941745085
  325.217035929362 325.217 325.2171 -0.1970088228359249
  343.2277425130208 precursor 343.227868554909 -0.3672250993994141
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346397399902 197477.03 177
  95.05023193359375 238846.88249999998 212
  121.1022268931071 1118282.2925 998
  149.13345845540366 292740.23750000005 263
  165.09202575683594 283807.85166666674 254
  194.0947354634603 86049.22458333333 76
  281.22723897298175 195720.09250000003 174
  299.2376963297526 36747.196416666666 33
  325.217035929362 41842.62908333333 37
  343.2277425130208 65163.170583333325 58
//