ACCESSION: MSBNK-ISAS_Dortmund-IA000421
RECORD_TITLE: PGI2; 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_1min0196.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGI2
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
CH$LINK: CHEBI CHEBI:15552
CH$LINK: LIPIDMAPS LMFA03010087
CH$LINK: INCHIKEY KAQKFAOMNZTLHT-OZUDYXHBSA-N
CH$LINK: PUBCHEM CID:5282411

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$FOCUSED_ION: BASE_PEAK 351.217712402344
MS$FOCUSED_ION: PRECURSOR_M/Z 351.217712402344
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-2009000000-0c7dcff71133e8a6082e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  83.05065785167876 83.050 83.0503 4.308854739491923
  189.1289850160407 189.129 189.1286 2.035736745842401
  205.1602187501401 205.160 205.1599 1.5536668720840134
  271.20705201684024 271.207 271.2069 0.5605198105875582
  315.19605894010033 315.197 315.1966 -1.7165791116783808
  323.22199304258714 323.223 323.2228 -2.4965980520638706
  351.217937960273 precursor 351.217697814909 0.6837507491312187
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  83.05065785167876 401.67972 377
  189.1289850160407 56.55643 54
  205.1602187501401 96.211205 100
  271.20705201684024 56.333332 55
  315.19605894010033 144.2104625 125
  323.22199304258714 115.89893 109
  351.217937960273 1354.4146 999
//