ACCESSION: MSBNK-Keio_Univ-KO002640
RECORD_TITLE: gamma-Butyrobetaine; 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 C220

CH$NAME: g-Butyrobetaine
CH$NAME: 4-Trimethylammoniobutanoate
CH$NAME: gamma-Butyrobetaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₅NO₂
CH$EXACT_MASS: 145.11028
CH$SMILES: [O-1]C(=O)CCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
CH$LINK: CAS 407-64-7
CH$LINK: CHEBI 16244
CH$LINK: KEGG C01181
CH$LINK: NIKKAJI J33.396D
CH$LINK: PUBCHEM SID:4408
CH$LINK: INCHIKEY JHPNVNIEXXLNTR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00961102

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$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-8c578b9dc166594a66be
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.000 1049506.0 63
  43.100 9475257.0 573
  43.900 742575.0 45
  44.900 16529719.5 999
  54.900 99010.0 6
  57.200 29703.0 2
  58.100 5207926.0 315
  59.200 1529704.5 92
  60.200 8727731.5 527
  69.000 628713.5 38
  70.700 74257.5 4
  77.100 64356.5 4
  82.900 34653.5 2
  85.900 178218.0 11
  87.300 6801987.0 411
  128.200 34653.5 2
//