ACCESSION: MSBNK-ISAS_Dortmund-IA000365
RECORD_TITLE: 15d-PGJ2-[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_1min0219.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15d-PGJ2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
CH$LINK: CHEBI CHEBI:27485
CH$LINK: LIPIDMAPS LMFA03010019
CH$LINK: INCHIKEY UQOQENZZLBSFKO-POPPZSFYSA-N
CH$LINK: PUBCHEM CID:5280884

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$FOCUSED_ION: BASE_PEAK 319.221710205078
MS$FOCUSED_ION: PRECURSOR_M/Z 319.221710205078
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0091000000-d09ddf343eea4b7980e9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01358416434906 59.014 59.0135 1.4261880597897616
  161.09264481670905 161.093 161.0925 0.8989661781459414
  203.1443592302207 203.144 203.1443 0.29156722919082195
  275.2318841781939 275.232 275.2318 0.3058447238918098
  301.2113493129127 301.211 301.211 1.1596950732962232
  319.2215978018126 precursor 319.221675390909 -0.2430571053562276
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01358416434906 345.80577666666665 30
  161.09264481670905 920.4401 73
  203.1443592302207 2988.73596 256
  275.2318841781939 11538.547428571428 998
  301.2113493129127 665.93161 55
  319.2215978018126 1069.1141 99
//