MassBank Record: KO002970

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beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID40188795
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-UHFFFAOYSA-N
CH$LINK: KEGG C03065
CH$LINK: PUBCHEM SID:5965

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.
  42.8 99010.0 3.0
  44.7 24752.5 1.0
  51.8 39604.0 1.0
  55.0 574258.0 19.0
  59.0 272278.0 9.0
  60.2 2628720.0 86.0
  61.4 207921.0 7.0
  69.2 732674.0 24.0
  69.9 99010.0 3.0
  72.1 3.04852E7 999.0
  73.0 2405940.0 79.0
  82.9 69307.0 2.0
  86.0 762377.0 25.0
  90.1 1.51782E7 497.0
  96.9 3519810.0 115.0
  98.0 267327.0 9.0
  99.9 143564.0 5.0
  100.5 74257.5 2.0
  114.2 8099020.0 265.0
  115.3 5326740.0 175.0
  132.1 1.46733E7 481.0
//