ACCESSION: MSBNK-Keio_Univ-KO002637
RECORD_TITLE: gamma-Butyrobetaine; 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 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 10 V

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

PK$SPLASH: splash10-0002-0900000000-859205a790bddd439909
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  36.300 69307.0 1
  43.100 29703.0 1
  45.800 9901.0 1
  50.100 4415846.0 7
  56.300 34653.5 1
  60.100 1301981.5 2
  64.300 5232678.5 8
  68.200 34653.5 1
  72.200 34653.5 1
  75.300 9901.0 1
  78.200 4900995.0 7
  82.200 356436.0 1
  83.000 262376.5 1
  86.100 69307.0 1
  87.000 8886147.5 13
  91.500 14851.5 1
  92.800 39604.0 1
  97.000 89109.0 1
  99.100 44554.5 1
  99.800 504951.0 1
  100.500 34653.5 1
  103.600 29703.0 1
  110.200 84158.5 1
  111.000 965347.5 1
  113.300 24752.5 1
  114.000 495050.0 1
  128.000 301980.5 1
  129.000 4371291.5 6
  146.200 676827409.5 999
//