MassBank Record: TY000041

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Atropine; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000041
RECORD_TITLE: Atropine; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Atropine
CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CH$NAME: 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester)
CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-
CH$NAME: (+-)-Atropine
CH$NAME: (+-)-Hyoscyamine
CH$NAME: Tropine (+-)-tropate
CH$NAME: dl-Tropyl tropate
CH$NAME: dl-Hyoscyamine
CH$NAME: Tropine tropate
CH$NAME: Atropinol
CH$NAME: Eyesules
CH$NAME: Atropen
CH$NAME: Isopto-atropine
CH$NAME: Troyl tropate
CH$NAME: Belladenal
CH$NAME: Atropina
CH$NAME: Cytospaz
CH$NAME: Donnagel
CH$NAME: Anaspaz
CH$NAME: Atnaa
CH$NAME: Lonox
CH$NAME: Neo-Diophen
CH$NAME: DL-Tropanyl 2-hydroxy-1-phenylpropionate
CH$NAME: 2-Phenylhydracrylic acid 3-alpha-tropanyl ester
CH$NAME: tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate
CH$NAME: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
CH$NAME: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate
CH$NAME: alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
CH$NAME: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
CH$NAME: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CH$NAME: beta-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CH$NAME: endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C17H23NO3
CH$EXACT_MASS: 289.16779
CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS 51-55-8
CH$LINK: NIKKAJI J237.402A
CH$LINK: PUBCHEM 174174
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: COMPTOX DTXSID4020113

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$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$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 641.701
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-bdadd43ab0e2444986f1
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  290.1754 109188681 999
  291.1762 21571851 197
//