ACCESSION: MSBNK-Keio_Univ-KO002507
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:10 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 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
//