MassBank Record: IA000092



 PGE2-[d9]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000092
RECORD_TITLE: PGE2-[d9]; LC-ESI-QFT; MS2; CE: 30.0; 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_0001321.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d9] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22497 CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 CH$LINK: CHEBI CHEBI:15551 CH$LINK: LIPIDMAPS LMFA03010003 CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N CH$LINK: PUBCHEM CID:5280360 CH$LINK: COMPTOX DTXSID4022947
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$FOCUSED_ION: BASE_PEAK 360.2738 MS$FOCUSED_ION: PRECURSOR_M/Z 360.2738 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-001i-0493000000-bf21f6a66570523c56cd PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013494873046874 59.014 59.0135 -0.08687763182172877 122.15371284484863 122.154 122.1537 0.10515316877178989 175.1127197265625 175.113 175.1128 -0.45840987919161796 189.12846832275392 189.129 189.1285 -0.16749060081506015 226.21621475219726 226.216 226.2162 0.06521282418863876 233.11825256347657 233.118 233.1183 -0.2034869139079032 280.2630447387695 280.263 280.263 0.15963138036216737 324.2528305053711 324.253 324.2529 -0.21432230495781185 342.2633514404297 342.263 342.2631 0.7346407768729691 360.2737553914388 precursor 360.274188510909 -1.2021940067805585 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013494873046874 739642.164 14 122.15371284484863 2930258.9850000003 58 175.1127197265625 4921523.3 97 189.12846832275392 1.830513375E7 362 226.21621475219726 1645771.025 32 233.11825256347657 1394300.3599999994 27 280.2630447387695 5.04030654E7 999 324.2528305053711 1.02275489E7 202 342.2633514404297 1.025931445E7 203 360.2737553914388 39248.99033333333 0 //

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