ACCESSION: MSBNK-Univ_Toyama-TY000071
RECORD_TITLE: Scopolamine; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.12, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Scopolamine hydrobromide
CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (alphaS)-
CH$NAME: 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, (-)-tropate (ester)
CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1alpha,2beta,4beta,5alpha,7beta)]-
CH$NAME: 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
CH$NAME: (-)-Hyoscine
CH$NAME: (-)-Scopolamine
CH$NAME: 6,7-Epoxytropine tropate
CH$NAME: 6beta,7beta-Epoxy-3alpha-tropanyl S-(-)-tropate
CH$NAME: 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate
CH$NAME: Atrochin
CH$NAME: Hyoscine
CH$NAME: Scopine (-)-tropate
CH$NAME: Scopine tropate
CH$NAME: Scopolamine
CH$NAME: Transcop
CH$NAME: Transderm-Scop
CH$NAME: l-Scopolamine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$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$LINK: NIKKAJI J47.151H
CH$LINK: PUBCHEM CID:452977
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: COMPTOX DTXSID6023573

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 712.600 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-f30c9724c4f131488afe
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
304.1549 80374268 999
305.1573 15187878 189
//