ACCESSION: MSBNK-Keio_Univ-KO002638
RECORD_TITLE: gamma-Butyrobetaine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000j-9500000000-2244afa7512434be351d
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.200 39604.0 1
  42.900 1034654.5 6
  44.800 544555.0 3
  54.700 74257.5 1
  58.100 39604.0 1
  60.200 28009929.0 166
  60.800 49505.0 1
  64.300 34653.5 1
  69.300 930694.0 6
  70.900 163366.5 1
  72.000 188119.0 1
  78.400 64356.5 1
  81.800 59406.0 1
  83.400 603961.0 4
  86.200 202970.5 1
  87.000 169024921.5 999
  91.000 29703.0 1
  92.900 123762.5 1
  96.800 59406.0 1
  100.000 173267.5 1
  100.400 29703.0 1
  104.000 74257.5 1
  105.000 113861.5 1
  111.300 569307.5 3
  114.500 173267.5 1
  118.800 19802.0 1
  128.000 138614.0 1
  129.200 440594.5 3
  145.700 3396043.0 20
  146.200 125411016.5 741
//