MassBank Record: IA000106



 DHA-[d5]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000106
RECORD_TITLE: DHA-[d5]; LC-ESI-QFT; MS2; CE: 20.0; 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_0001353.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: DHA-[d5] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C22H32O2 CH$EXACT_MASS: 328.24023 CH$SMILES: C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- CH$LINK: CHEBI CHEBI:28125 CH$LINK: LIPIDMAPS LMFA01030185 CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N CH$LINK: PUBCHEM CID:445580
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 332.2643 MS$FOCUSED_ION: PRECURSOR_M/Z 332.2643 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-001r-0069000000-5a648e1c0d8d1a7ac6cb PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01347198486328 59.013 59.0133 2.914340721164082 182.19611892700195 182.196 182.1961 0.10388258558691273 234.2273910522461 234.227 234.2274 -0.03820114083566768 260.24336395263674 260.243 260.2429 1.7827677016304773 288.27429656982423 288.274 288.2744 -0.3587907070327372 314.2533752441406 314.254 314.2538 -1.351633168437295 332.26405639648436 precursor 332.264337644909 -0.8464598597130999 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.01347198486328 549470.6645000002 34 182.19611892700195 433335.3249999999 27 234.2273910522461 1829614.435 114 260.24336395263674 79651.1202 4 288.27429656982423 1.016850325E7 636 314.2533752441406 145067.597 9 332.26405639648436 1.595046375E7 999 //

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