ACCESSION: MSBNK-RIKEN_NPDepo-CB000048
RECORD_TITLE: Scopolamine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.3612
CH$SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1[C@H]1OC21
CH$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$LINK: CAS 138-12-5
CH$LINK: CHEMSPIDER 10194106
CH$LINK: INCHIKEY STECJAGHUSJQJN-BAPHQMLMSA-N
CH$LINK: PUBCHEM CID:16399351

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0709000000-c565f014070bbb73d722
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
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//