ACCESSION: MSBNK-ISAS_Dortmund-IA000443
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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: splash10-004j-0903000000-1b57c27e6dae67f7c7d9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
73.02923043348555 73.029 73.0294 -2.321893846093303
111.08163014518622 111.082 111.0817 -0.6288597832184629
123.08164550562373 123.082 123.0817 -0.4427496230280823
127.07598820327357 127.077 127.0766 -4.814393259062088
141.09236834930113 141.092 141.0923 0.4844297040770469
185.08232698110785 185.082 185.082 1.7666823778703595
220.22394948638023 220.224 220.2239 0.22470939905883325
268.2964089949572 268.297 268.2967 -1.0846389194961141
330.295869454738 330.297 330.2971 -3.725570893567779
348.3072390935151 precursor 348.307477438909 -0.6842959437138227
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
73.02923043348555 1580.2922 234
111.08163014518622 886.4308842857143 124
123.08164550562373 1632.6786999999997 218
127.07598820327357 7956.3892 998
141.09236834930113 1507.57848 217
185.08232698110785 2363.3826000000004 310
220.22394948638023 443.625825 61
268.2964089949572 338.77981666666665 44
330.295869454738 1721.9146 242
348.3072390935151 4239.627866666667 610
//
