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Ergometrine -H2O
SpectraBase Compound ID L4OXaudbCbE
InChI InChI=1S/C19H21N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-7,9,13,17,20H,1,8,10H2,2-3H3,(H,21,23)
InChIKey GCKZHHVGLQOFKN-UHFFFAOYSA-N
Mol Weight 307.4 g/mol
Molecular Formula C19H21N3O
Exact Mass 307.168462 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EqlQpSKrvWR
Name Ergometrine -H2O
Classification Alkaloid
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Exact Mass 307.168462307 u
Formula C19H21N3O
InChI InChI=1S/C19H21N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-7,9,13,17,20H,1,8,10H2,2-3H3,(H,21,23)
InChIKey GCKZHHVGLQOFKN-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 307.397 g/mol
SMILES c1ccc2c3c1[nH]cc3CC1N(CC(C(NC(C)=C)=O)C=C21)C
SPLASH splash10-074i-3950000000-2e7286fe2e68f432ecda
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Technique GC/MS
Wiley ID MMPW6e_8512