ACCESSION: MSBNK-Keio_Univ-KO004014
RECORD_TITLE: Scopolamine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S040

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: OCC(c(c4)cccc4)C(=O)OC(C2)CC(N(C)3)C(O1)C1C23
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: KEGG C01851
CH$LINK: NIKKAJI J47.151H
CH$LINK: PUBCHEM SID:4968
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: COMPTOX DTXSID6023573

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1901000000-f66f538c7db471e86fd5
PK$NUM_PEAK: 85
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//