ACCESSION: MSBNK-Univ_Toyama-TY000208
RECORD_TITLE: Atropine; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, 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: alpha-(Hydroxymethyl)-benzeneacetic acid endo-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CH$NAME: (+-)-Atropine
CH$NAME: (+-)-Hyoscyamine
CH$NAME: Atropin
CH$NAME: Atropinum sulphuricum
CH$NAME: Tropine (+-)-tropate
CH$NAME: Tropine tropate
CH$NAME: dl-Hyoscyamine
CH$NAME: dl-Tropyl tropate
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$LINK: INCHIKEY
RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: COMPTOX
DTXSID4020113
AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 14.126917 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 124.109400
MS$FOCUSED_ION: PRECURSOR_M/Z 260.164200
PK$SPLASH: splash10-00fr-0900000000-a216bda74712aba9b341
PK$NUM_PEAK: 171
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//
