MassBank Record: KO002224



 Atropine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002224
RECORD_TITLE: Atropine; LC-ESI-QQ; MS2; CE:20 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0090000000-661bc87f4d92ae6353d7 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 58.100 69307.0 1 68.700 24752.5 1 71.000 49505.0 1 73.200 24752.5 1 74.100 212871.5 1 79.200 14851.5 1 83.000 14851.5 1 85.300 44554.5 1 90.800 29703.0 1 93.100 717822.5 2 104.300 623763.0 2 110.300 24752.5 1 111.300 64356.5 1 113.100 54455.5 1 119.200 24752.5 1 120.100 39604.0 1 124.200 15955461.5 51 125.200 118812.0 1 130.200 460396.5 1 142.000 440594.5 1 142.900 59406.0 1 148.100 123762.5 1 160.300 24752.5 1 199.000 14851.5 1 213.500 34653.5 1 231.300 54455.5 1 242.400 39604.0 1 255.300 34653.5 1 260.300 841585.0 3 272.800 24752.5 1 273.400 74257.5 1 290.400 315173582.5 999 //