ACCESSION: MSBNK-ISAS_Dortmund-IA000354
RECORD_TITLE: PGE2-[d9]; 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_1min0164.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d9]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CHEBI CHEBI:15551
CH$LINK: LIPIDMAPS LMFA03010003
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: PUBCHEM CID:5280360

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$FOCUSED_ION: BASE_PEAK 360.274200439453
MS$FOCUSED_ION: PRECURSOR_M/Z 360.274200439453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-008i-1940000000-d481718669972754d9c0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01360098517788 59.014 59.0135 1.7112216337806083
  122.15358133209797 122.154 122.1537 -0.9714638363354068
  175.11333968255133 175.113 175.1128 3.081913779690562
  189.12799147038194 189.129 189.1285 -2.6888047970036744
  280.26348591823427 280.263 280.263 1.7337937374285601
  324.25337748989796 324.253 324.2529 1.4725848187470094
  342.2620064341495 342.263 342.2631 -3.1951029792883263
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01360098517788 1495.7650333333333 355
  122.15358133209797 2986.8383 692
  175.11333968255133 1939.5269 451
  189.12799147038194 4038.8199 952
  280.26348591823427 4219.2680666666665 999
  324.25337748989796 249.87133999999998 55
  342.2620064341495 215.815 47
//