MassBank Record: IA000463

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14(15)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]1-
Mass Spectrum
Chemical Structure
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ACCESSION: IA000463
RECORD_TITLE: 14(15)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 10.0; 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_1min0101.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- CH$LINK: CHEBI CHEBI:34157 CH$LINK: LIPIDMAPS LMFA03080005 CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N CH$LINK: PUBCHEM CID:5283205
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV AC$MASS_SPECTROMETRY: RESOLUTION N/A
MS$FOCUSED_ION: BASE_PEAK 330.296905517578 MS$FOCUSED_ION: PRECURSOR_M/Z 330.296905517578 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-001i-0139000000-4c7d45a38a25ccc73498 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348888286385 59.013 59.0133 3.2006829620723294 124.16623655263747 124.166 124.1661 1.0997578039559956 150.1814869142101 150.182 150.1817 -1.41885322851568 175.14906040596213 175.149 175.149 0.3448832829006203 214.24884436307738 214.250 214.2495 -3.0601561388388796 219.1388683286808 219.139 219.1388 0.3118054894843401 268.2959086745949 268.296 268.2963 -1.458556845860061 286.30719287830476 286.307 286.3068 1.3722283394660788 312.286404729482 312.286 312.2862 0.6555828658735647 330.2964007821112 precursor 330.296912738909 -1.5499896546525653 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348888286385 934.29813 40 124.16623655263747 838.7954666666666 36 150.1814869142101 381.9107 17 175.14906040596213 3111.7106166666667 132 214.24884436307738 863.9111933333332 37 219.1388683286808 6153.609385714285 269 268.2959086745949 4448.348128571429 194 286.30719287830476 809.8339 34 312.286404729482 6192.438999999999 270 330.2964007821112 22775.977857142854 998 //