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MassBank Record: KO002972

beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002972
RECORD_TITLE: beta-Guanidinopropionic 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 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 40 V

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

PK$SPLASH: splash10-05fr-9000000000-245d3980a77046e1db8d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.800 19802.0 8
  41.000 99010.0 40
  43.000 1504952.0 603
  44.000 108911.0 44
  44.800 198020.0 79
  55.100 1856437.5 743
  58.100 29703.0 12
  59.000 84158.5 34
  60.200 742575.0 297
  68.900 188119.0 75
  72.000 2495052.0 999
  72.900 618812.5 248
  86.100 49505.0 20
  96.900 24752.5 10
//

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