ACCESSION: MSBNK-Keio_Univ-KO002961
RECORD_TITLE: gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-a4bb465c44540f709872
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  41.100 331683.5 8
  43.100 4821787.0 119
  44.200 49505.0 1
  45.000 4529707.5 112
  46.200 198020.0 5
  55.100 351485.5 9
  56.400 816832.5 20
  56.900 49505.0 1
  58.400 39604.0 1
  59.000 64356.5 2
  60.300 4554460.0 113
  60.900 64356.5 2
  63.800 19802.0 1
  65.800 163366.5 4
  68.100 1316833.0 33
  69.100 11519813.5 285
  70.100 14851.5 1
  70.900 183168.5 5
  73.000 79208.0 2
  73.800 19802.0 1
  77.300 54455.5 1
  79.400 19802.0 1
  81.500 19802.0 1
  83.200 2584161.0 64
  84.300 14851.5 1
  86.200 40435684.0 999
  87.000 30990130.0 766
  91.000 69307.0 2
  93.100 69307.0 2
  96.000 69307.0 2
  97.000 54455.5 1
  101.100 29703.0 1
  104.100 618812.5 15
  111.200 2801983.0 69
  114.000 84158.5 2
  128.300 599010.5 15
  129.300 79208.0 2
  146.100 752476.0 19
//