MassBank Record: KO002507



 Betonicine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002507
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:10 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 B090

CH$NAME: Betonicine CH$NAME: (-)-Betonicine CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H13NO3 CH$EXACT_MASS: 159.08954 CH$SMILES: O[C@H](C1)C[N+1](C)(C)[C@@H]1C([O-1])=O CH$IUPAC: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 CH$LINK: CAS 515-25-3 CH$LINK: KEGG C08269 CH$LINK: NIKKAJI J6.292H CH$LINK: PUBCHEM SID:10468 CH$LINK: INCHIKEY MUNWAHDYFVYIKH-RITPCOANSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 160 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-1900000000-eff9521990e036a811ba PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 49.800 89109.0 8 64.200 29703.0 3 68.100 49505.0 5 68.500 34653.5 3 71.200 74257.5 7 73.000 39604.0 4 75.900 133663.5 13 78.200 2306933.0 218 80.700 34653.5 3 82.900 247525.0 23 86.800 34653.5 3 87.500 14851.5 1 97.000 158416.0 15 98.100 554456.0 52 98.900 103960.5 10 100.200 445545.0 42 107.200 198020.0 19 110.100 34653.5 3 111.200 138614.0 13 114.000 128713.0 12 115.200 39604.0 4 124.200 64356.5 6 125.000 1495051.0 141 142.300 232673.5 22 143.100 10579218.5 999 160.100 5118817.0 483 //