ACCESSION: MSBNK-Keio_Univ-KO002511
RECORD_TITLE: Betonicine; 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 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
CH$LINK: COMPTOX DTXSID30965830

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$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-8bda725716df5ba24a82
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.000 64356.5 618
  58.300 103960.5 999
  70.700 14851.5 143
//