ACCESSION: MSBNK-Keio_Univ-KO002510
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-7a166858818cd35551e7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  38.700 14851.5 43
  40.800 44554.5 130
  43.000 138614.0 405
  45.200 44554.5 130
  55.000 341584.5 999
  57.200 44554.5 130
  58.100 158416.0 463
  66.400 44554.5 130
  69.000 103960.5 304
  70.200 44554.5 130
  70.900 118812.0 347
  72.800 54455.5 159
  78.900 54455.5 159
  83.000 64356.5 188
  87.600 19802.0 58
  88.300 84158.5 246
  91.000 34653.5 101
  97.200 19802.0 58
  100.400 49505.0 145
//