ACCESSION: MSBNK-ISAS_Dortmund-IA000501
RECORD_TITLE: 8(9)-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_1min0118.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-014i-9300000000-81fb8824b7f15eb1c5d5
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03440843057098 69.034 69.0342 3.019236421555557
  123.08152170274134 123.082 123.0815 0.1763282161463448
  127.07605599024981 127.076 127.0764 -2.707109661539542
  155.0710142290468 155.071 155.0712 -1.197971984539555
  190.21304654276554 190.213 190.2131 -0.2810386585240975
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  69.03440843057098 2740.17824 999
  123.08152170274134 299.12222 104
  127.07605599024981 417.47202 149
  155.0710142290468 272.44812 102
  190.21304654276554 109.95267 38
//