ACCESSION: MSBNK-ISAS_Dortmund-IA000437
RECORD_TITLE: 12(13)-EpOME-[d4]; 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_1min0082.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12(13)-EpOME-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC1OC1C\C=C/CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
CH$LINK: CHEBI CHEBI:38299
CH$LINK: LIPIDMAPS LMFA02000038
CH$LINK: INCHIKEY CCPPLLJZDQAOHD-FLIBITNWSA-N
CH$LINK: PUBCHEM CID:5356421

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$FOCUSED_ION: BASE_PEAK 299.252990722656
MS$FOCUSED_ION: PRECURSOR_M/Z 299.252990722656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0490000000-578e30236600bbdded00
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352009168377 59.013 59.0134 2.0349900833222634
  114.10342586490472 114.103 114.1034 0.22667952688722104
  198.1575974329256 198.158 198.1578 -1.022251329187018
  281.24162963723757 281.242 281.2419 -0.9613175077186517
  299.2521408298213 precursor 299.252975530909 -2.7892824998728507
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.01352009168377 578.27347 84
  114.10342586490472 496.4313 72
  198.1575974329256 5463.961899999999 798
  281.24162963723757 4620.4533 664
  299.2521408298213 7016.05944 999
//