ACCESSION: MSBNK-ISAS_Dortmund-IA000011
RECORD_TITLE: PGF2alpha-[d4]; 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_0000125.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: PGF2alpha-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H34O5
CH$EXACT_MASS: 354.24062
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
CH$LINK: CHEBI
CHEBI:15553
CH$LINK: LIPIDMAPS
LMFA03010002
CH$LINK: INCHIKEY
PXGPLTODNUVGFL-YNNPMVKQSA-N
CH$LINK: PUBCHEM
CID:5280363
CH$LINK: COMPTOX
DTXSID9022946
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$FOCUSED_ION: BASE_PEAK 357.2588
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0bta-0139000000-863b37916ee86acd6908
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01351828324167 59.014 59.0135 0.3098145623121514
83.05026726973684 83.050 83.0503 -0.39410168477176694
169.15376362047698 169.154 169.1537 0.37611046632312006
175.1279072008635 175.128 175.1279 0.04111774009645076
197.14865754780016 197.149 197.1486 0.2919006281396003
213.1436639083059 213.144 213.1436 0.2998368514413488
251.23197214226974 251.232 251.232 -0.11088448232102509
295.2217439350329 295.222 295.2218 -0.18990795083091752
313.2323560212788 313.232 313.2324 -0.1404028484961328
357.2586027446546 precursor 357.258454860909 0.41394050604288085
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01351828324167 1214739.5763157895 25
83.05026726973684 659552.4889473686 13
169.15376362047698 3252976.5578947365 67
175.1279072008635 5343516.184210527 111
197.14865754780016 8942082.289473685 186
213.1436639083059 6683844.394736842 139
251.23197214226974 6918955.078947368 144
295.2217439350329 15902091.210526315 331
313.2323560212788 37992275.368421055 792
357.2586027446546 47876411.78947368 998
//
