MassBank Record: KO002959

Home Search Record Index Data Privacy Imprint

gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID50196785
CH$LINK: INCHIKEY TUHVEAJXIMEOSA-UHFFFAOYSA-N
CH$LINK: KEGG C01035
CH$LINK: NIKKAJI J196.182I
CH$LINK: PUBCHEM SID:4278

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.
  36.2 153466.0 1.0
  46.2 391090.0 1.0
  50.1 1.03762E7 23.0
  54.1 74257.5 1.0
  55.6 19802.0 1.0
  59.8 44554.5 1.0
  60.2 178218.0 1.0
  61.0 103960.0 1.0
  64.1 133664.0 1.0
  67.8 143564.0 1.0
  68.9 49505.0 1.0
  71.3 29703.0 1.0
  72.6 44554.5 1.0
  74.1 69307.0 1.0
  78.0 1.36683E7 31.0
  80.9 44554.5 1.0
  82.1 633664.0 1.0
  83.2 188119.0 1.0
  86.1 2297030.0 5.0
  87.2 3841590.0 9.0
  89.4 19802.0 1.0
  93.1 99010.0 1.0
  96.2 49505.0 1.0
  96.8 123762.0 1.0
  99.9 34653.5 1.0
  104.0 3242580.0 7.0
  109.9 128713.0 1.0
  111.3 2079210.0 5.0
  114.4 792080.0 2.0
  128.1 1.84802E7 42.0
  129.1 9544560.0 21.0
  146.2 4.43971008E8 999.0
//