ACCESSION: MSBNK-Keio_Univ-KO002641
RECORD_TITLE: gamma-Butyrobetaine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-052e-9000000000-d1e5ff8334122de266a6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  38.900 118812.0 15
  41.000 920793.0 114
  43.000 3975251.5 493
  44.100 1267328.0 157
  45.000 8049513.0 999
  55.200 29703.0 4
  58.100 5866342.5 728
  59.000 450495.5 56
  60.100 1717823.5 213
  68.900 89109.0 11
  77.200 29703.0 4
  86.900 242574.5 30
  402.300 14851.5 2
//