MassBank Record: IA000093



 PGE2-[d9]; 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: IA000093
RECORD_TITLE: PGE2-[d9]; 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_0001321.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-001r-0891000000-c03fc4fa2a68cc7437ac PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01349353790283 59.014 59.0135 -0.10950201510637976 122.1537078857422 122.154 122.1537 0.06455590118748833 175.1127082824707 175.113 175.1128 -0.523762564985432 189.1284637451172 189.129 189.1285 -0.19169444486156823 226.216259765625 226.216 226.2162 0.26419692760110436 233.11821975708008 233.118 233.1183 -0.34421544737942816 280.26305999755857 280.263 280.263 0.21407591661026296 324.25288848876954 324.253 324.2529 -0.03550077880492321 342.2633804321289 342.263 342.2631 0.8193466631305002 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.01349353790283 1576537.69 77 122.1537078857422 4710519.65 232 175.1127082824707 4047909.97 199 189.1284637451172 1.126225035E7 556 226.216259765625 1959189.39 96 233.11821975708008 168034.93469999998 8 280.26305999755857 2.02229868E7 999 324.25288848876954 1734919.9899999998 85 342.2633804321289 1028406.9395 50 //

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)