MassBank Record: IA000133



 5(6)-EET-[d11]; 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: IA000133
RECORD_TITLE: 5(6)-EET-[d11]; 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_0000161.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5(6)-EET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- CH$LINK: CHEBI CHEBI:34450 CH$LINK: LIPIDMAPS LMFA03080002 CH$LINK: INCHIKEY VBQNSZQZRAGRIX-QNEBEIHSSA-N CH$LINK: PUBCHEM CID:5283202
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$FOCUSED_ION: BASE_PEAK 330.2971 MS$FOCUSED_ION: PRECURSOR_M/Z 330.2971 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0f89-2279000000-4766c20e1ee0fa3d8c4f PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01353400094168 59.014 59.0135 0.5761553150508996 83.05029042561848 83.050 83.0503 -0.11528412905579641 115.04020363943917 115.040 115.0402 0.03163623824911561 174.21843465169272 174.218 174.2184 0.19889800793567888 202.24977039155505 202.250 202.2497 0.34804281573462303 214.2498590378534 214.250 214.2499 -0.19118863800665156 230.24458458310082 230.245 230.2445 0.3673620904321413 268.2967442103795 268.297 268.2967 0.1647816744566763 312.2865266345796 312.286 312.2864 0.4055078274252493 330.2969738188244 precursor 330.296912738909 0.18492426983948065 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01353400094168 2895439.8714285716 111 83.05029042561848 4660940.761904762 178 115.04020363943917 3692054.00952381 141 174.21843465169272 4029068.5333333327 154 202.24977039155505 1.7304820095238097E7 662 214.2498590378534 1239778.380952381 47 230.24458458310082 2984212.019047619 114 268.2967442103795 3001511.9571428574 114 312.2865266345796 2595641.8428571434 99 330.2969738188244 2.608431961904762E7 998 //

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