ACCESSION: MSBNK-ISAS_Dortmund-IA000459
RECORD_TITLE: 14(15)-EpETE; 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_1min0104.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EpETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: O=C(CCC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CC)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-
CH$LINK: CHEBI CHEBI:88457
CH$LINK: INCHIKEY RGZIXZYRGZWDMI-QXBXTPPVSA-N
CH$LINK: PUBCHEM CID:16061088

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$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0910000000-80cd40557f857b7c3275
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06603212150561 121.066 121.0658 1.9173169105781849
  207.13912622806998 207.139 207.1389 1.092156374185349
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  121.06603212150561 783.7331433333333 998
  207.13912622806998 96.08108 128
//