MassBank Record: KO008999



 Hyoscyamine; LC-ESI-IT; MS3; m/z: 290/124; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008999
RECORD_TITLE: Hyoscyamine; LC-ESI-IT; MS3; m/z: 290/124; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008998

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 MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 290/124 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0006-9100000000-410f360914846ab13110 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 56.2 8.50 2 67.2 9.17 2 68.2 2.92 1 70.1 7.58 2 77.2 3.33 1 79.1 33.17 9 81.1 5.33 1 82.1 41.08 11 83.2 1.67 1 91.1 100.16 26 92.2 1.42 1 93.1 3786.99 999 94.1 119.57 32 95.1 99.25 26 96.1 51.41 14 105.4 3.17 1 107.1 40.17 11 108.2 1.75 1 123.2 10.33 3 124.1 350.31 92 125.1 118.65 31 310.0 3.33 1 //