ACCESSION: MSBNK-Keio_Univ-KO000869
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 144
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-839146a1223d81fcfe1e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.000 346535.0 10
  58.000 143564.5 4
  58.800 29703.0 1
  59.700 19802.0 1
  83.500 2470299.5 71
  84.100 485149.0 14
  85.400 59406.0 2
  96.200 9901.0 1
  98.100 29703.0 1
  100.100 79208.0 2
  102.000 34559440.5 999
  103.900 44554.5 1
  109.200 24752.5 1
  126.800 351485.5 10
  144.100 1386140.0 40
//