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MassBank Record: MSBNK-ISAS_Dortmund-IA000458

14(15)-EpETE; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000458
RECORD_TITLE: 14(15)-EpETE; 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_1min0104.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0a4i-6491000000-0f29b500a43596fea717
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013431840830314 59.013 59.0133 2.234086728135502
  121.06562961528422 121.066 121.0658 -1.4073728151020926
  207.1389393881272 207.139 207.1389 0.19015321205046826
  219.13894187204923 219.139 219.1389 0.19107538288937745
  255.21110058598686 255.212 255.2116 -1.9568625138852629
  299.2002281057772 299.202 299.2015 -4.2509620533670045
  317.21190714728607 precursor 317.212218484909 -0.9814805507967188
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.013431840830314 1384.4824 999
  121.06562961528422 934.7688679999999 419
  207.1389393881272 1060.1523785714285 519
  219.13894187204923 199.75551 144
  255.21110058598686 350.0443 171
  299.2002281057772 192.12195 85
  317.21190714728607 265.64961 118
//

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