ACCESSION: MSBNK-ISAS_Dortmund-IA000431
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-
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_1min0227.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 330.296905517578
MS$FOCUSED_ION: PRECURSOR_M/Z 330.296905517578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0kh9-9652000000-39dcab8d60e373af633b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01344435814862 59.014 59.0135 -0.9428664861837407
  83.0503820797948 83.050 83.0503 0.9883142481659569
  115.04042410406896 115.040 115.0402 1.948050063912968
  174.21823663628368 174.218 174.2184 -0.9376949641335482
  202.24967971456059 202.250 202.2497 -0.10029898395921863
  214.24906906710223 214.250 214.2499 -3.878335055326763
  230.24414661066012 230.245 230.2445 -1.5348437850370023
  268.29690877426503 268.297 268.2967 0.7781469732851564
  312.2865497492061 312.286 312.2864 0.4795252244714103
  330.29671168275075 precursor 330.296912738909 -0.6087134045640615
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01344435814862 1458.281 999
  83.0503820797948 1426.606165 946
  115.04042410406896 730.7917 320
  174.21823663628368 1285.57535 689
  202.24967971456059 1043.4707400000002 757
  214.24906906710223 216.89896 170
  230.24414661066012 137.11725 107
  268.29690877426503 279.6259025 215
  312.2865497492061 139.85147 95
  330.29671168275075 654.3001666666665 323
//