MassBank Record: IA000098



 PGI2; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000098
RECORD_TITLE: PGI2; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 //

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