ACCESSION: MSBNK-ISAS_Dortmund-IA000099
RECORD_TITLE: PGI2; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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: splash10-053i-5942000000-ca526af19b8bf948058a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
83.05027077414773 83.050 83.0503 -0.35190543882000686
105.07108514959162 105.071 105.0711 -0.14133675560601452
187.1493710604581 187.149 187.1494 -0.1546333673396613
189.12865378639916 189.129 189.1286 0.2843906164477848
205.15993430397728 205.160 205.1599 0.16720605381196585
215.10790183327416 215.108 215.1079 0.008522579351823899
271.2069618918679 271.207 271.2069 0.2282090458575784
315.19652765447444 315.197 315.1966 -0.22952508230619137
323.2228338068182 323.223 323.2228 0.10459292529880261
351.21809803355825 precursor 351.217697814909 1.1395173185369705
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
83.05027077414773 507005.5045454545 999
105.07108514959162 266228.11818181816 524
187.1493710604581 351471.3518181818 692
189.12865378639916 170461.33727272728 335
205.15993430397728 221661.76454545461 436
215.10790183327416 96131.31945454545 189
271.2069618918679 91988.84999999999 180
315.19652765447444 57386.89045454546 112
323.2228338068182 85482.06963636365 168
351.21809803355825 70845.4231818182 139
//
