MassBank Record: IA000012



 PGF2alpha-[d4]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000012
RECORD_TITLE: PGF2alpha-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-01ot-1963000000-35bf05f79df48b7c07d5 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01352100372314 59.014 59.0135 0.3559138696064402 83.05027236938477 83.050 83.0503 -0.33269735602738265 169.15376052856445 169.154 169.1537 0.357831749862533 175.1279083251953 175.128 175.1279 0.04753780123838129 197.14864349365234 197.149 197.1486 0.2206135491508391 213.14367446899413 213.144 213.1436 0.34938414359355213 251.23196334838866 251.232 251.232 -0.14588751165234876 295.2217712402344 295.222 295.2218 -0.09741748610147287 313.232405090332 313.232 313.2324 0.0162509754644641 357.2587463378906 precursor 357.258454860909 0.8158714724510567 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01352100372314 3412380.96 183 83.05027236938477 2488676.2749999994 133 169.15376052856445 5981341.475 321 175.1279083251953 6599050.425 354 197.14864349365234 1.85972616E7 999 213.14367446899413 5208245.6 279 251.23196334838866 8922709.35 479 295.2217712402344 8683831.85 466 313.232405090332 1.0002845975E7 537 357.2587463378906 2644320.7 142 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)