ACCESSION: MSBNK-ISAS_Dortmund-IA000474
RECORD_TITLE: 11(12)-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_1min0077.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11(12)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:34130
CH$LINK: LIPIDMAPS LMFA03080004
CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-N
CH$LINK: PUBCHEM CID:5283204

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$SPLASH: splash10-0aor-9800000000-96c03e4a753c8b1860f1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01341417067485 59.013 59.0133 1.9346600655856208
  149.09735673585365 149.097 149.097 2.3926427335421305
  167.10764914002513 167.108 167.1076 0.2940621799060907
  268.2964216884434 268.296 268.2963 0.4535599016562497
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.01341417067485 1347.8413 999
  149.09735673585365 650.25834 366
  167.10764914002513 687.339922 412
  268.2964216884434 98.089465 60
//