ACCESSION: MSBNK-Keio_Univ-KO002962
RECORD_TITLE: gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00kr-9000000000-ee8fd9ce400f6df77c5f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  30.000 24752.5 2
  38.800 49505.0 4
  41.000 1381189.5 116
  43.100 5960402.0 498
  44.100 410891.5 34
  45.000 6792086.0 568
  55.200 188119.0 16
  56.400 737624.5 62
  57.800 54455.5 5
  59.000 113861.5 10
  60.200 1108912.0 93
  60.600 49505.0 4
  65.900 297030.0 25
  68.300 782179.0 65
  69.000 8752484.0 732
  72.300 49505.0 4
  77.300 118812.0 10
  83.300 331683.5 28
  84.000 29703.0 2
  86.100 11945556.5 999
  87.000 3227726.0 270
  91.500 24752.5 2
  94.500 19802.0 2
  99.400 9901.0 1
  111.100 74257.5 6
  127.900 79208.0 7
  250.200 19802.0 2
  342.100 24752.5 2
  459.200 14851.5 1
//