MassBank Record: IA000065



 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000065
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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_0001295.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HETE-[d8] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: [H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23) CH$LINK: CHEBI CHEBI:19138 CH$LINK: INCHIKEY ZNHVWPKMFKADKW-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:1413 CH$LINK: COMPTOX DTXSID30869349
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$FOCUSED_ION: BASE_PEAK 327.2781 MS$FOCUSED_ION: PRECURSOR_M/Z 327.2781 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0560-1936000000-ad94c4da6cf6ac4cb7a3 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013488345675995 59.013 59.0133 3.19158013527944 140.14935472276477 140.149 140.1493 0.39046049281784484 169.15055762396918 169.150 169.1504 0.931856910734391 184.13904571533203 184.139 184.139 0.24826534314428533 214.14820522732205 214.148 214.1481 0.4913763981522918 237.24622684054904 237.246 237.2462 0.11313373642064223 265.2774878607856 265.277 265.2774 0.3312034330485251 283.28802998860675 283.288 283.2879 0.4588568971412502 309.26724582248266 309.267 309.2674 -0.4985249572709475 327.27774895562067 precursor 327.278082506909 -1.0191678153358419 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013488345675995 532215.1638888889 167 140.14935472276477 601180.8755555556 188 169.15055762396918 239180.27944444446 75 184.13904571533203 3181481.661111111 999 214.14820522732205 321950.58055555547 100 237.24622684054904 74823.09805555556 23 265.2774878607856 1091336.4866666668 342 283.28802998860675 186974.09944444447 58 309.26724582248266 1243316.7144444443 390 327.27774895562067 1721905.111111111 540 //

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