ACCESSION: MSBNK-Keio_Univ-KO002639
RECORD_TITLE: gamma-Butyrobetaine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-2c1f817b20a8cbfba00c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.100 306931.0 4
  43.100 9168326.0 126
  44.200 103960.5 1
  45.100 10069317.0 139
  55.100 193069.5 3
  58.100 896040.5 12
  59.000 1019803.0 14
  60.100 18143582.5 250
  67.300 19802.0 1
  69.300 1509902.5 21
  71.100 89109.0 1
  71.800 173267.5 2
  72.900 34653.5 1
  73.300 14851.5 1
  77.100 59406.0 1
  78.900 14851.5 1
  80.700 9901.0 1
  83.200 173267.5 2
  85.700 54455.5 1
  87.000 72509973.5 999
  91.000 44554.5 1
  93.500 39604.0 1
  96.000 14851.5 1
  100.200 69307.0 1
  111.100 44554.5 1
  114.000 24752.5 1
  128.000 138614.0 2
  144.500 24752.5 1
  146.100 1673269.0 23
//