MassBank Record: KO003109



 Hyoscyamine; 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: KO003109
RECORD_TITLE: Hyoscyamine; 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 H045

CH$NAME: Hyoscyamine CH$NAME: Daturine CH$NAME: L-Hyoscyamine CH$NAME: L-Tropine tropate CH$NAME: Duboisine CH$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: KEGG C02046 CH$LINK: NIKKAJI J9.268A CH$LINK: PUBCHEM SID:5135
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: splash10-0006-0090000000-6cc17fd62be0d81fc5c1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 62.700 14851.5 1 68.800 64356.5 1 71.100 54455.5 1 72.800 14851.5 1 73.900 113861.5 1 83.200 64356.5 1 86.400 272277.5 1 91.200 89109.0 1 93.200 1460397.5 2 94.600 24752.5 1 95.100 74257.5 1 96.400 29703.0 1 97.000 14851.5 1 103.900 34653.5 1 104.800 34653.5 1 109.300 19802.0 1 111.400 118812.0 1 112.900 34653.5 1 121.200 54455.5 1 124.200 36539640.5 53 124.900 168317.0 1 128.800 44554.5 1 134.800 9901.0 1 139.000 49505.0 1 142.000 198020.0 1 148.300 1014852.5 1 148.800 24752.5 1 159.700 29703.0 1 166.400 24752.5 1 176.500 44554.5 1 183.200 24752.5 1 185.100 9901.0 1 191.500 24752.5 1 199.000 14851.5 1 201.000 24752.5 1 214.000 148515.0 1 230.500 89109.0 1 255.400 39604.0 1 259.600 24752.5 1 260.600 2143566.5 3 272.200 39604.0 1 273.700 34653.5 1 290.500 687069994.0 999 291.200 44554.5 1 //