ACCESSION: MSBNK-ISAS_Dortmund-IA000432
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-053r-9000000000-f73407142ebcca4756c0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01336819880348 59.014 59.0135 -2.2334075511292526
  83.05029836934308 83.050 83.0503 -0.019634569748592946
  174.218367085279 174.218 174.2184 -0.18892792603796082
  330.29608440081944 precursor 330.296912738909 -2.50785901290734
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.01336819880348 1397.17779 945
  83.05029836934308 1472.9311300000002 999
  174.218367085279 251.286575 143
  330.29608440081944 26.142443 13
//