MassBank Record: IA000134



 5(6)-EET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000134
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$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: splash10-0f89-9584000000-dbbe3f5234b9cd4bce32 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01353206634521 59.014 59.0135 0.5433730453935481 83.05029258728027 83.050 83.0503 -0.08925578498173327 115.04021415710449 115.040 115.0402 0.12306223818722732 174.21843566894532 174.218 174.2184 0.20473695838044628 202.24980545043945 202.250 202.2497 0.521387371467468 214.2498809814453 214.250 214.2499 -0.08876809129983418 230.2445930480957 230.245 230.2445 0.4041273329663719 268.29675750732423 268.297 268.2967 0.21434227193873362 312.2865386962891 312.286 312.2864 0.44413169785125817 330.2970733642578 precursor 330.296912738909 0.48630593454315924 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01353206634521 5045693.6 754 83.05029258728027 5566749.475 832 115.04021415710449 2826009.4 422 174.21843566894532 3967072.3099999996 592 202.24980545043945 6684074.475 999 214.2498809814453 1111889.068 166 230.2445930480957 1284263.0899999999 191 268.29675750732423 1255671.9299999997 187 312.2865386962891 962880.36 143 330.2970733642578 3986196.165 595 //

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