MassBank Record: KO003110



 Hyoscyamine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003110
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute 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$NAME: L-Hyoscyamine CH$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 CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-1960000000-c9718da0b2d97a585c2b PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 31.900 14851.5 1 44.000 64356.5 1 55.900 24752.5 1 57.300 79208.0 1 67.000 569307.5 2 68.100 94059.5 1 68.700 113861.5 1 70.100 495050.0 1 73.900 113861.5 1 76.600 64356.5 1 77.100 618812.5 2 79.200 178218.0 1 81.300 178218.0 1 82.300 1465348.0 4 83.300 920793.0 3 86.300 297030.0 1 91.100 5400995.5 16 93.100 52673320.0 158 95.100 3524756.0 11 96.200 2069309.0 6 97.200 178218.0 1 98.000 1054456.5 3 98.600 24752.5 1 103.200 366337.0 1 104.100 54455.5 1 105.100 74257.5 1 107.200 351485.5 1 108.000 39604.0 1 108.800 316832.0 1 111.000 148515.0 1 116.400 29703.0 1 117.100 49505.0 1 121.000 2608913.5 8 122.300 202970.5 1 124.200 332663699.0 999 125.100 5094064.5 15 129.000 79208.0 1 131.100 94059.5 1 136.800 14851.5 1 138.300 14851.5 1 140.200 207921.0 1 142.300 3371290.5 10 148.300 826733.5 2 149.000 108911.0 1 157.400 44554.5 1 160.600 19802.0 1 161.900 39604.0 1 167.000 29703.0 1 176.400 49505.0 1 185.300 54455.5 1 192.300 34653.5 1 214.400 910892.0 3 216.200 44554.5 1 242.200 351485.5 1 259.200 282178.5 1 260.500 7113868.5 21 272.500 168317.0 1 290.500 235193304.5 706 //