ACCESSION: MSBNK-ISAS_Dortmund-IA000468
RECORD_TITLE: 10-HDoHE; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [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 STD_neg_MSMS_1min0239.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 10-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
CH$LINK: CHEBI CHEBI:72640
CH$LINK: LIPIDMAPS LMFA04000027
CH$LINK: INCHIKEY DDCYKEYDTGCKAS-SKSHMZPZSA-N
CH$LINK: PUBCHEM CID:11537494

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 343.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 343.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w90-0900000000-6a56414b6cbe30593be4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06550026156478 121.066 121.0658 -2.47583078973689
  153.09160425609537 153.092 153.092 -2.5850070848453877
  161.13353820720192 161.134 161.1335 0.2371151989838219
  181.08613840884956 181.087 181.0869 -4.205666729344631
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.06550026156478 683.50212 674
  153.09160425609537 1012.0126 998
  161.13353820720192 610.0931833333334 613
  181.08613840884956 50.456818 57
//