MassBank Record: KO003111



 Hyoscyamine; 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: KO003111
RECORD_TITLE: Hyoscyamine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-7900000000-6b5c54fcb6d866ec2a72 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 44.100 430693.5 2 55.100 168317.0 1 56.000 198020.0 1 57.200 618812.5 3 58.100 297030.0 1 64.900 193069.5 1 67.100 8891098.0 38 68.100 970298.0 4 69.100 252475.5 1 69.900 3079211.0 13 73.700 74257.5 1 77.000 7797037.5 33 79.100 2004952.5 8 79.900 99010.0 1 81.200 648515.5 3 82.200 7643572.0 32 83.300 4613866.0 20 84.900 24752.5 1 86.200 262376.5 1 86.800 14851.5 1 90.200 29703.0 1 91.100 32955478.5 139 93.100 135302115.5 572 94.200 534654.0 2 95.100 13059419.0 55 96.000 7212878.5 30 96.900 485149.0 2 98.200 2707923.5 11 99.900 39604.0 1 102.900 5549510.5 23 105.100 376238.0 2 107.000 970298.0 4 108.000 485149.0 2 109.100 1712873.0 7 110.500 222772.5 1 111.200 237624.0 1 117.400 128713.0 1 121.200 8019810.0 34 122.400 806931.5 3 124.200 236282414.5 999 125.200 4099014.0 17 129.000 138614.0 1 130.800 183168.5 1 140.200 1420793.5 6 141.000 89109.0 1 142.300 8638622.5 37 145.200 9901.0 1 147.900 84158.5 1 148.800 84158.5 1 157.300 69307.0 1 160.400 29703.0 1 162.500 29703.0 1 183.400 79208.0 1 214.400 1004951.5 4 242.100 123762.5 1 259.500 183168.5 1 260.500 1069308.0 5 272.400 108911.0 1 290.400 11722784.0 50 //