ACCESSION: MSBNK-ISAS_Dortmund-IA000430
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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]-

PK$SPLASH: splash10-0f89-1169000000-790cbe65c84e1471488b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01342040262917 59.014 59.0135 -1.3487993565816565
  83.05044433387681 83.050 83.0503 1.7379091563935498
  115.0402629035678 115.040 115.0402 0.5467964050357369
  174.21859400424472 174.218 174.2184 1.1135692022951755
  202.24951319920783 202.250 202.2497 -0.923614681021509
  214.24917101904225 214.250 214.2499 -3.4024798039381197
  230.24448169236865 230.245 230.2445 -0.07951387036340733
  268.296563097992 268.297 268.2967 -0.5102634806722441
  312.2870229455179 312.286 312.2864 1.9947891354713192
  330.2970024479428 precursor 330.296912738909 0.2716011877854542
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01342040262917 850.3730025 90
  83.05044433387681 1191.684 127
  115.0402629035678 1118.5261275 111
  174.21859400424472 810.9674939999999 84
  202.24951319920783 5689.736885714286 595
  214.24917101904225 280.55 27
  230.24448169236865 636.1679280000001 67
  268.296563097992 859.7456 88
  312.2870229455179 565.6257 61
  330.2970024479428 9550.32157142857 999
//