MassBank Record: IA000066



 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000066
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-0a4i-9842000000-6190b68910bb9a40145d PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348474290636 59.013 59.0133 3.13053000522813 140.14937422010632 140.149 140.1493 0.5295788585882133 169.15053473578558 169.150 169.1504 0.7965442919421801 184.13907962375217 184.139 184.139 0.4324111250747233 214.14820946587457 214.148 214.1481 0.5111690207221913 237.2462649875217 237.246 237.2462 0.2739243946324492 265.2775149875217 265.277 265.2774 0.43346143207562327 283.2880282931858 283.288 283.2879 0.4528720986131647 309.2672610812717 309.267 309.2674 -0.4491864590571039 327.27777099609375 precursor 327.278082506909 -0.9518230273150537 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348474290636 1041576.5772222222 999 140.14937422010632 205008.32555555558 196 169.15053473578558 115672.401 110 184.13907962375217 609073.1755555556 583 214.14820946587457 26842.363944444445 25 237.2462649875217 90319.86972222221 86 265.2775149875217 384811.4 368 283.2880282931858 36525.05750000001 34 309.2672610812717 228762.54111111106 219 327.27777099609375 99090.47116666667 95 //

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