ACCESSION: MSBNK-Keio_Univ-KO002509
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:30 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 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
//