ACCESSION: MSBNK-ISAS_Dortmund-IA000444
RECORD_TITLE: 8,9-DHET-[d11]; 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_1min0235.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8,9-DHET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.24571
CH$SMILES: CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:63970
CH$LINK: LIPIDMAPS LMFA03050006
CH$LINK: INCHIKEY DCJBINATHQHPKO-TYAUOURKSA-N
CH$LINK: PUBCHEM CID:5283144

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$FOCUSED_ION: BASE_PEAK 348.307495117188
MS$FOCUSED_ION: PRECURSOR_M/Z 348.307495117188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-2900000000-ad13b9732352f4638379
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  73.0294053218348 73.029 73.0294 0.07287249806877878
  111.08192161507702 111.082 111.0817 1.9950637867263055
  123.08193415629424 123.082 123.0817 1.902446052016719
  127.07615053100619 127.077 127.0766 -3.536992599850409
  185.0812285900053 185.082 185.082 -4.167936345424385
  330.29608440081944 330.297 330.2971 -3.0748050181543265
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  73.0294053218348 1953.9354666666666 365
  111.08192161507702 878.3291333333333 167
  123.08193415629424 976.90465 171
  127.07615053100619 5964.88435 999
  185.0812285900053 435.54581499999995 74
  330.29608440081944 31.598404 5
//