ACCESSION: MSBNK-Keio_Univ-KO002960
RECORD_TITLE: gamma-Guanidinobutyric acid; 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 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 20 V

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

PK$SPLASH: splash10-000j-9700000000-20d2b0d6d24335aaf532
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  36.200 29703.0 1
  43.000 391089.5 6
  44.800 148515.0 2
  46.200 351485.5 5
  50.100 232673.5 3
  54.900 128713.0 2
  56.100 64356.5 1
  60.200 6965353.5 102
  61.200 247525.0 4
  67.200 59406.0 1
  68.100 188119.0 3
  69.100 1806932.5 27
  71.000 455446.0 7
  74.900 19802.0 1
  77.900 118812.0 2
  83.300 2123764.5 31
  84.400 39604.0 1
  86.200 52440646.5 770
  87.200 68079276.0 999
  90.900 34653.5 1
  92.800 178218.0 3
  99.900 24752.5 1
  101.100 44554.5 1
  104.100 16178234.0 237
  111.300 10346545.0 152
  114.200 336634.0 5
  128.200 13272290.5 195
  129.100 4871292.0 71
  146.200 63574321.0 933
//