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MassBank Record: KO002223

Atropine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002223
RECORD_TITLE: Atropine; LC-ESI-QQ; MS2; CE:10 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 A080

CH$NAME: Atropine
CH$NAME: dl-Hyoscyamine
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 16684
CH$LINK: KEGG C01479
CH$LINK: NIKKAJI J231.179H
CH$LINK: PUBCHEM SID:4651
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: COMPTOX DTXSID4020113

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-59d025c22f64675dc295
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.300 29703.0 1
  73.700 118812.0 1
  104.300 1113862.5 2
  111.300 59406.0 1
  124.200 202970.5 1
  130.000 539604.5 1
  142.100 490099.5 1
  148.200 34653.5 1
  159.900 113861.5 1
  178.200 64356.5 1
  206.000 19802.0 1
  214.500 24752.5 1
  217.500 99010.0 1
  230.500 168317.0 1
  230.700 34653.5 1
  255.400 79208.0 1
  258.200 34653.5 1
  272.800 29703.0 1
  273.800 405941.0 1
  290.500 472351957.5 999
  460.900 29703.0 1
  506.300 14851.5 1
//

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