MassBank Record: KO002226



 Atropine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002226
RECORD_TITLE: Atropine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-7900000000-48d355c9eef2af0979cc PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 44.100 188119.0 2 55.100 74257.5 1 56.200 39604.0 1 57.000 217822.0 2 58.300 311881.5 3 64.900 69307.0 1 67.200 3712875.0 38 68.200 504951.0 5 70.200 1252476.5 13 73.700 64356.5 1 77.000 3232676.5 33 79.000 871288.0 9 81.300 287129.0 3 82.300 3346538.0 34 83.300 1826734.5 19 84.200 173267.5 2 84.900 34653.5 1 91.100 13792093.0 140 93.100 58465405.0 594 94.100 262376.5 3 95.100 5599015.5 57 96.200 3113864.5 32 97.400 163366.5 2 97.900 990100.0 10 101.800 19802.0 1 102.900 2366339.0 24 105.000 108911.0 1 107.100 282178.5 3 108.200 247525.0 3 109.200 797030.5 8 110.100 99010.0 1 111.100 99010.0 1 116.900 59406.0 1 118.500 9901.0 1 120.300 34653.5 1 121.200 3841588.0 39 122.200 396040.0 4 124.200 98282276.5 999 125.100 1836635.5 19 130.200 44554.5 1 130.900 64356.5 1 133.900 29703.0 1 140.200 683169.0 7 142.300 3816835.5 39 159.700 14851.5 1 161.800 14851.5 1 171.400 24752.5 1 185.400 54455.5 1 214.300 331683.5 3 242.500 54455.5 1 259.600 49505.0 1 260.400 396040.0 4 290.600 4930698.0 50 //