MassBank Record: KO003112



 Hyoscyamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003112
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9300000000-8e983ea3cc84c24381f4 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 32.200 118812.0 2 41.200 79208.0 1 42.100 158416.0 2 43.100 64356.5 1 44.000 579208.5 8 52.800 24752.5 1 55.300 420792.5 6 56.200 376238.0 5 57.300 792080.0 10 58.300 465347.0 6 65.200 663367.0 9 67.000 21044575.5 277 68.200 3435647.0 45 68.900 450495.5 6 70.000 4440598.5 58 73.700 39604.0 1 77.000 22292101.5 294 78.300 84158.5 1 79.100 3163369.5 42 79.900 227723.0 3 81.300 891090.0 12 82.200 8945553.5 118 83.100 5594065.0 74 84.300 84158.5 1 85.000 29703.0 1 86.200 173267.5 2 90.400 29703.0 1 91.200 45851531.0 604 93.200 75846610.5 999 94.100 1178219.0 16 95.200 11257437.0 148 96.100 5767332.5 76 97.200 554456.0 7 98.200 2089111.0 28 99.800 14851.5 1 102.300 79208.0 1 103.200 13391102.5 176 105.100 257426.0 3 107.100 504951.0 7 108.100 1000001.0 13 109.200 1589110.5 21 110.100 133663.5 2 111.400 133663.5 2 112.900 39604.0 1 117.300 49505.0 1 118.100 14851.5 1 121.300 3539607.5 47 122.200 668317.5 9 123.500 99010.0 1 124.300 46673314.0 615 125.200 440594.5 6 125.900 24752.5 1 129.400 59406.0 1 140.200 1292080.5 17 142.100 6198026.0 82 156.900 14851.5 1 290.500 158416.0 2 //