ACCESSION: MSBNK-ISAS_Dortmund-IA000352
RECORD_TITLE: PGE2-[d9]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-00ec-0139000000-36c37f24e821f461b343
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  122.15351753551207 122.154 122.1537 -1.4937287034924245
  175.11250791504054 175.113 175.1128 -1.6679817776632764
  189.12837078974462 189.129 189.1285 -0.683187649613671
  233.11821982868 233.118 233.1183 -0.34390830761266505
  280.263044627589 280.263 280.263 0.1592346796322261
  324.2531344294452 324.253 324.2529 0.7229833416379733
  342.2637211728605 342.263 342.2631 1.814898715378071
  360.2738480024285 precursor 360.274188510909 -0.9451370410839062
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  122.15351753551207 263.997375 11
  175.11250791504054 736.2682466666666 34
  189.12837078974462 5456.9027166666665 253
  233.11821982868 4165.7607333333335 191
  280.263044627589 13434.751857142857 622
  324.2531344294452 21529.44114285714 999
  342.2637211728605 16202.439857142857 751
  360.2738480024285 3886.3962 177
//