ACCESSION: MSBNK-ISAS_Dortmund-IA000097
RECORD_TITLE: PGI2; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0udi-0009000000-3efc38132d98834e15c6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  83.05027493563566 83.050 83.0503 -0.30179739675229167
  105.07108306884766 105.071 105.0711 -0.16113995518295032
  187.14939602938566 187.149 187.1494 -0.02121628154180043
  189.1286288174716 189.129 189.1286 0.15236971872624405
  205.15991765802556 205.160 205.1599 0.08606957585235751
  215.1078865744851 215.108 215.1079 -0.062412932837640066
  271.2069285999645 271.207 271.2069 0.10545441310638032
  315.19657481800425 315.197 315.1966 -0.07989298021643074
  323.22288651899856 323.223 323.2228 0.26767603824048647
  351.2177567915483 precursor 351.217697814909 0.16792046545636163
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.05027493563566 151138.6136363636 53
  105.07108306884766 32981.58236363636 11
  187.14939602938566 42858.60809090909 15
  189.1286288174716 79882.52045454546 28
  205.15991765802556 95714.6892727273 33
  215.1078865744851 156762.43 55
  271.2069285999645 69880.94045454546 24
  315.19657481800425 327739.4681818182 116
  323.22288651899856 137193.41727272727 48
  351.2177567915483 2813492.609090909 999
//