diff --git a/CASMI_2016/SM858801.txt b/CASMI_2016/SM858801.txt index 507c4d59f8e..3bd9575d38c 100644 --- a/CASMI_2016/SM858801.txt +++ b/CASMI_2016/SM858801.txt @@ -1,26 +1,26 @@ ACCESSION: SM858801 -RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ -DATE: 2016.12.12 +RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ +DATE: 2019.11.20 (Created 2016.12.12) AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag LICENSE: CC BY COPYRIGHT: Copyright (C) 2016 UFZ/Eawag PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1 COMMENT: CONFIDENCE standard compound COMMENT: INTERNAL_ID 8588 -CH$NAME: Finasteride -CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H36N2O2 -CH$EXACT_MASS: 372.27768 -CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2/C(=N/C(C)(C)C)/O)CC[C@@H]4[C@@]3(C=CC(=N4)O)C -CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 -CH$LINK: CAS 98319-26-7 -CH$LINK: CHEBI 5062 -CH$LINK: KEGG D00321 -CH$LINK: PUBCHEM CID:57363 -CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N -CH$LINK: CHEMSPIDER 51714 -CH$LINK: COMPTOX DTXSID3020625 +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.16231 +CH$SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG D00300 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2