ACCESSION: MSBNK-Keio_Univ-KO002959
RECORD_TITLE: gamma-Guanidinobutyric acid; 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 G032

CH$NAME: g-Guanidinobutyrate
CH$NAME: 4-Guanidinobutanoate
CH$NAME: gamma-Guanidinobutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₁N₃O₂
CH$EXACT_MASS: 145.08513
CH$SMILES: NC(=N)NCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
CH$LINK: CAS 463-00-3
CH$LINK: CHEBI 15728
CH$LINK: KEGG C01035
CH$LINK: NIKKAJI J196.182I
CH$LINK: PUBCHEM SID:4278
CH$LINK: INCHIKEY TUHVEAJXIMEOSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50196785

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$SPLASH: splash10-0002-0900000000-57afcc249d5db66b3faf
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  36.200 153465.5 1
  46.200 391089.5 1
  50.100 10376248.0 23
  54.100 74257.5 1
  55.600 19802.0 1
  59.800 44554.5 1
  60.200 178218.0 1
  61.000 103960.5 1
  64.100 133663.5 1
  67.800 143564.5 1
  68.900 49505.0 1
  71.300 29703.0 1
  72.600 44554.5 1
  74.100 69307.0 1
  78.000 13668330.5 31
  80.900 44554.5 1
  82.100 633664.0 1
  83.200 188119.0 1
  86.100 2297032.0 5
  87.200 3841588.0 9
  89.400 19802.0 1
  93.100 99010.0 1
  96.200 49505.0 1
  96.800 123762.5 1
  99.900 34653.5 1
  104.000 3242577.5 7
  109.900 128713.0 1
  111.300 2079210.0 5
  114.400 792080.0 2
  128.100 18480216.5 42
  129.100 9544564.0 21
  146.200 443970741.0 999
//