ACCESSION: MSBNK-ISAS_Dortmund-IA000405
RECORD_TITLE: PGE2-[d4]; 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_1min0241.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d4]
CH$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$FOCUSED_ION: BASE_PEAK 355.242797851563
MS$FOCUSED_ION: PRECURSOR_M/Z 355.242797851563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004l-0790000000-15790f43219ab1fff599
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  179.13734100374865 179.138 179.1378 -2.562252363004809
  193.15300301213975 193.153 193.1533 -1.5375759060434597
  239.16002796129362 239.159 239.1589 4.716367626851694
  275.23126731611313 275.232 275.2315 -0.8454115422388889
  319.22056732828605 319.221 319.2213 -2.2951842935123494
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  179.13734100374865 343.25 268
  193.15300301213975 1094.6154999999999 871
  239.16002796129362 310.21173 293
  275.23126731611313 1322.4878466666667 999
  319.22056732828605 140.07878 106
//