ACCESSION: MSBNK-ISAS_Dortmund-IA000500
RECORD_TITLE: 8(9)-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_1min0118.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8(9)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:34490
CH$LINK: LIPIDMAPS LMFA03080003
CH$LINK: INCHIKEY DBWQSCSXHFNTMO-TYAUOURKSA-N
CH$LINK: PUBCHEM CID:5283203

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$SPLASH: splash10-014i-6912000000-79eaf3a725bc87ea9142
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03406108502001 69.034 69.0342 -2.012263196862729
  123.08157329120124 123.082 123.0815 0.5954688660152052
  127.07634327055482 127.076 127.0764 -0.4464199897950746
  155.07092770274494 155.071 155.0712 -1.7559498802667979
  167.07161820671712 167.071 167.0712 2.5031646214316625
  190.21257896784277 190.213 190.2131 -2.7392022800929294
  268.2963595725006 268.296 268.2964 -0.15068222836351386
  286.30771956351185 286.307 286.3069 2.8625349646417257
  312.2872489599646 312.286 312.2863 3.038749905465245
  330.298309124664 precursor 330.296912738909 4.227668201425253
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.03406108502001 3058.1880333333334 999
  123.08157329120124 963.1466849999999 319
  127.07634327055482 1317.39365 452
  155.07092770274494 735.1192799999999 245
  167.07161820671712 310.928745 101
  190.21257896784277 702.9762 231
  268.2963595725006 690.50032 212
  286.30771956351185 167.68831 67
  312.2872489599646 241.75438 85
  330.298309124664 875.9691 292
//