ACCESSION: MSBNK-Keio_Univ-KO002970
RECORD_TITLE: beta-Guanidinopropionic 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 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 20 V

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

PK$SPLASH: splash10-00di-9400000000-202f65d00956e051d5b0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  42.800 99010.0 3
  44.700 24752.5 1
  51.800 39604.0 1
  55.000 574258.0 19
  59.000 272277.5 9
  60.200 2628715.5 86
  61.400 207921.0 7
  69.200 732674.0 24
  69.900 99010.0 3
  72.100 30485179.0 999
  73.000 2405943.0 79
  82.900 69307.0 2
  86.000 762377.0 25
  90.100 15178233.0 497
  96.900 3519805.5 115
  98.000 267327.0 9
  99.900 143564.5 5
  100.500 74257.5 2
  114.200 8099018.0 265
  115.300 5326738.0 175
  132.100 14673282.0 481
//