ACCESSION: MSBNK-ISAS_Dortmund-IA000499
RECORD_TITLE: 8(9)-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_1min0118.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-001i-1419000000-56ca450f413c89a7918b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03423400575434 69.034 69.0342 0.49259286465077257
  123.08157607860561 123.082 123.0815 0.6181156842622043
  127.07649425460616 127.076 127.0764 0.7417160554331779
  155.071182808312 155.071 155.0712 -0.11086319069100248
  167.07095429149237 167.071 167.0712 -1.470681408006514
  190.21239192050746 190.213 190.2131 -3.7225590273531424
  268.29585163787954 268.296 268.2964 -2.0438668594470037
  286.30694520706487 286.307 286.3069 0.15789722444098775
  312.28659302954503 312.286 312.2863 0.9383362161441409
  330.29618033302023 precursor 330.296912738909 -2.2174166955976804
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.03423400575434 2065.3596500000003 138
  123.08157607860561 1220.0246666666667 80
  127.07649425460616 1279.31615 85
  155.071182808312 2164.994675 139
  167.07095429149237 2288.6752666666666 151
  190.21239192050746 1116.297 73
  268.29585163787954 2154.77025 139
  286.30694520706487 723.2623133333333 47
  312.28659302954503 2293.82815 150
  330.29618033302023 15169.291 999
//