MassBank Record: KO008998



 Hyoscyamine; 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: KO008998
RECORD_TITLE: Hyoscyamine; 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 H045

CH$NAME: Hyoscyamine CH$NAME: Daturine CH$NAME: Duboisine CH$NAME: L-Hyoscyamine CH$NAME: L-Tropine tropate CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H23NO3 CH$EXACT_MASS: 289.16779 CH$SMILES: OC[C@@H](C(=O)O[C@@H](C2)C[C@@H](C3)N(C)[C@@H](C3)2)c(c1)cccc1 CH$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-/m1/s1 CH$LINK: CAS 101-31-5 CH$LINK: CHEBI 17486 CH$LINK: KEGG C02046 CH$LINK: PUBCHEM 5135 CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N
AC$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-fc8bb26e63b5ceeeaf50 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: 59 PK$PEAK: m/z int. rel.int. 80.2 543.82 1 81.1 1748.60 1 82.1 6577.20 3 83.2 2288.47 1 91.1 218630.50 87 92.1 638.59 1 93.1 362861.88 144 94.2 4298.27 2 95.1 12794.27 5 96.1 7014.41 3 97.2 267.92 1 98.2 358.58 1 98.9 89.06 1 103.1 1391.80 1 104.1 961.59 1 105.0 475.77 1 107.1 5777.11 2 108.0 1431.50 1 109.2 2263.96 1 110.2 310.71 1 113.2 307.02 1 114.8 285.72 1 117.1 1451.47 1 121.1 704.61 1 122.1 1609.07 1 123.3 267.53 1 124.1 2520988.21 999 125.1 24776.07 10 126.1 991.97 1 127.0 301.15 1 128.1 140.81 1 129.1 2011.11 1 131.1 1294.54 1 134.1 68.42 1 139.9 220.55 1 141.0 2878.57 1 142.1 5121.99 2 143.0 378.82 1 143.8 618.96 1 144.9 312.58 1 149.1 630.52 1 153.1 1652.82 1 156.9 335.89 1 162.1 157.10 1 181.1 418.03 1 183.1 576.06 1 185.2 921.50 1 186.1 156.99 1 211.1 185.46 1 214.2 15555.45 6 216.0 64.37 1 231.9 66.37 1 242.1 11487.71 5 254.3 545.20 1 259.1 359.27 1 260.2 128337.01 51 261.3 938.91 1 272.4 1500.49 1 290.2 24876.28 10 //