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MassBank Record: KO002508

Betonicine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002508
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03dm-5900000000-0a8ce56fbb2260f1c94c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.200 138614.0 69
  57.300 34653.5 17
  58.400 34653.5 17
  59.100 39604.0 20
  69.300 237624.0 118
  70.900 301980.5 150
  72.600 64356.5 32
  73.100 153465.5 76
  77.800 29703.0 15
  80.800 168317.0 84
  83.300 544555.0 271
  85.200 366337.0 183
  86.800 24752.5 12
  88.300 79208.0 39
  90.900 39604.0 20
  97.300 1128714.0 562
  99.200 39604.0 20
  100.100 143564.5 72
  100.800 39604.0 20
  101.400 14851.5 7
  106.800 722773.0 360
  111.500 9901.0 5
  114.000 148515.0 74
  125.100 990100.0 493
  140.100 34653.5 17
  143.100 1034654.5 516
  160.100 2004952.5 999
//

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