MassBank Record: IA000401

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EPA-[d5]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]1-
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: IA000401
RECORD_TITLE: EPA-[d5]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0139.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: EPA-[d5] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.22458 CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- CH$LINK: CHEBI CHEBI:28364 CH$LINK: LIPIDMAPS LMFA01030759 CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N CH$LINK: PUBCHEM CID:446284
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$FOCUSED_ION: BASE_PEAK 306.248687744141 MS$FOCUSED_ION: PRECURSOR_M/Z 306.248687744141 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-0059000000-34975923d4939cf8b0a1 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 208.2122752283884 208.212 208.2118 2.2824277412796268 262.2586933705134 262.259 262.2586 0.35602460082346965 306.24832452647627 precursor 306.248687574909 -1.1854693504837464 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 208.2122752283884 833.2653 110 262.2586933705134 3308.0733 514 306.24832452647627 6507.658414285715 999 //