ACCESSION: MSBNK-ISAS_Dortmund-IA000098
RECORD_TITLE: PGI2; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [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 QExHF03_NM_0000127.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$LINK: PUBCHEM CID:5282411
CH$LINK: COMPTOX DTXSID5022988

AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 351.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 351.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-107r-3459000000-7c9ab4cdc0b797eea647
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  83.05027285489169 83.050 83.0503 -0.3268514177861493
  105.0710844560103 105.071 105.0711 -0.14793782213165976
  187.14936689897016 187.149 187.1494 -0.1768695483059714
  189.12864407626066 189.129 189.1286 0.23304915622274122
  205.15991488370028 205.160 205.1599 0.0725468295257561
  215.10789489746094 215.108 215.1079 -0.023720835279750628
  271.2069202769886 271.207 271.2069 0.07476575491858077
  315.1965859153054 315.197 315.1966 -0.044685426783545874
  323.2228282581676 323.223 323.2228 0.08742628183125697
  351.2178566672585 precursor 351.217697814909 0.45229027611410083
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.05027285489169 451327.5481818182 621
  105.0710844560103 143920.0181818182 198
  187.14936689897016 223740.1209090909 308
  189.12864407626066 239580.64000000004 329
  205.15991488370028 264723.6527272727 364
  215.10789489746094 247411.33090909096 340
  271.2069202769886 178876.09 246
  315.1965859153054 275536.2890909091 379
  323.2228282581676 238449.5072727273 328
  351.2178566672585 725229.1818181819 999
//