ACCESSION: MSBNK-ISAS_Dortmund-IA000133
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 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]-

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 17304820.095238097 662
  214.2498590378534 1239778.380952381 47
  230.24458458310082 2984212.019047619 114
  268.2967442103795 3001511.9571428574 114
  312.2865266345796 2595641.8428571434 99
  330.2969738188244 26084319.61904762 998
//