MassBank Record: KO008864



 Atropine; LC-ESI-IT; MS2; m/z: 290; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008864
RECORD_TITLE: Atropine; LC-ESI-IT; MS2; m/z: 290; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: PUBCHEM 4651 CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-2900000000-3d5f34ceb343969b3c91 PK$ANNOTATION: m/z struct. num formula mass 124.1 1 1 C8H14N 124.11262 93.1 1 1 C7H9 93.07043 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 74.1 147.39 1 80.0 189.58 1 81.2 443.21 1 82.1 1828.09 3 83.2 275.61 1 91.1 53246.53 77 92.1 1110.36 2 93.1 94786.11 136 94.1 1691.99 2 95.1 3150.48 5 96.1 2929.17 4 97.2 32.73 1 99.0 203.31 1 103.0 348.30 1 105.2 161.48 1 106.1 95.61 1 107.2 1788.54 3 108.1 1107.69 2 109.0 366.57 1 113.1 59.11 1 114.9 47.53 1 116.0 22.38 1 116.7 298.22 1 118.0 104.94 1 121.1 345.92 1 122.1 731.88 1 124.1 695276.73 999 125.2 10453.54 15 125.8 122.31 1 127.2 104.16 1 129.2 545.67 1 130.1 123.99 1 131.6 28.10 1 140.1 427.12 1 141.1 444.12 1 142.1 1189.87 2 143.1 609.58 1 149.1 565.57 1 150.1 65.28 1 154.9 270.71 1 157.0 39.10 1 157.9 143.84 1 163.1 112.40 1 168.9 86.45 1 171.1 82.26 1 172.1 53.60 1 175.1 40.70 1 183.1 341.64 1 185.1 89.38 1 186.1 204.31 1 189.1 32.98 1 200.1 109.25 1 202.1 52.98 1 203.1 235.78 1 214.1 2812.82 4 216.1 172.11 1 225.0 139.98 1 230.1 2072.35 3 232.2 186.56 1 233.0 61.80 1 242.2 2852.08 4 243.0 24.08 1 255.0 193.91 1 258.9 101.26 1 260.1 30293.77 44 261.1 769.10 1 271.2 266.28 1 272.1 601.91 1 273.2 157.19 1 289.2 245.59 1 290.1 2714.96 4 //