ACCESSION: MSBNK-ISAS_Dortmund-IA000138
RECORD_TITLE: 11-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_0001275.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0aba-9600000000-a1ad8a2855c750c72f39
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346079508463 59.013 59.0133 2.7247261995929555
  95.0502332051595 95.050 95.0502 0.34934339434752576
  121.10223579406738 121.102 121.1022 0.29556909277055815
  149.13347371419272 149.133 149.1333 1.1648249768295815
  165.09203338623047 165.092 165.0919 0.8079513922797504
  194.09474320845172 194.095 194.0946 0.7378281090279647
  281.2272491455078 281.227 281.2273 -0.18083056730738556
  299.2383728027344 299.238 299.2378 1.9142058068268584
  325.2167053222656 325.217 325.2171 -1.2135823558825165
  343.22772216796875 precursor 343.227868554909 -0.4265007408821178
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346079508463 338975.10416666657 999
  95.0502332051595 222411.7058333333 655
  121.10223579406738 284705.73833333334 837
  149.13347371419272 75735.886 222
  165.09203338623047 67347.54791666666 198
  194.09474320845172 4522.283027272727 12
  281.2272491455078 21810.713499999998 65
  299.2383728027344 3061.6506 7
  325.2167053222656 2491.4456 7
  343.22772216796875 2839.8274 7
//