MassBank Record: KO002509



 Betonicine; 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: KO002509
RECORD_TITLE: Betonicine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 160 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0bu9-9200000000-dd814eb7e302ebd54ac4 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 42.900 188119.0 319 55.100 485149.0 823 57.200 59406.0 101 58.200 89109.0 151 59.200 64356.5 109 66.900 108911.0 185 69.200 198020.0 336 71.300 311881.5 529 73.100 94059.5 160 73.400 14851.5 25 78.700 108911.0 185 81.100 168317.0 285 83.100 371287.5 630 85.000 118812.0 201 85.300 29703.0 50 88.200 460396.5 781 91.100 69307.0 118 97.000 227723.0 386 100.400 9901.0 17 102.100 74257.5 126 104.900 34653.5 59 107.200 143564.5 243 113.900 14851.5 25 125.100 34653.5 59 142.700 24752.5 42 143.300 39604.0 67 160.100 589109.5 999 //