ACCESSION: MSBNK-Keio_Univ-KO002971
RECORD_TITLE: beta-Guanidinopropionic 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 G039

CH$NAME: b-Guanidinopropionate
CH$NAME: 3-Guanidinopropanoate
CH$NAME: beta-Guanidinopropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.06948
CH$SMILES: NC(=N)NCCC(O)=O
CH$IUPAC: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
CH$LINK: CHEBI 15968
CH$LINK: KEGG C03065
CH$LINK: PUBCHEM SID:5965
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40188795

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$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-2ba68363493ccaf36ede
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.300 123762.5 8
  40.900 49505.0 3
  43.200 871288.0 53
  44.000 39604.0 2
  45.200 138614.0 8
  55.100 1905942.5 116
  60.100 2420794.5 147
  61.200 163366.5 10
  68.900 618812.5 38
  70.100 178218.0 11
  72.100 16425759.0 999
  73.000 2257428.0 137
  79.200 24752.5 2
  79.800 19802.0 1
  83.600 29703.0 2
  86.000 277228.0 17
  90.000 668317.5 41
  97.200 727723.5 44
  98.100 89109.0 5
  100.000 34653.5 2
  114.000 247525.0 15
  115.100 287129.0 17
  132.000 183168.5 11
//