MassBank Record: IA000010



 PGF2alpha-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000010
RECORD_TITLE: PGF2alpha-[d4]; LC-ESI-QFT; MS2; CE: 20.0; 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_0000125.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 357.2588 MS$FOCUSED_ION: PRECURSOR_M/Z 357.2588 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-0009000000-4021a1f011446df4fb65 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351146697998 59.014 59.0135 0.19431113185893328 83.05022811889648 83.050 83.0503 -0.8655128700140872 169.15370178222656 169.154 169.1537 0.010536137111378248 175.12788754417784 175.128 175.1279 -0.07112414517403527 197.14875139508928 197.149 197.1486 0.76792373518292 213.14368911016555 213.144 213.1436 0.4180757271549175 251.23190016973587 251.232 251.232 -0.3973628524082229 295.2218395414807 295.222 295.2218 0.1339382141881464 313.23238554454986 313.232 313.2324 -0.04614928127800418 357.2585071382068 precursor 357.258454860909 0.14632907107419016 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01351146697998 90168.91654999998 0 83.05022811889648 44680.24875 0 169.15370178222656 290015.0219047618 1 175.12788754417784 610119.3033333333 3 197.14875139508928 667852.7719047619 3 213.14368911016555 1066765.0180952381 5 251.23190016973587 788865.9357142856 4 295.2218395414807 3510722.5285714283 19 313.23238554454986 1.5685463142857144E7 87 357.2585071382068 1.7813216380952382E8 999 //

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