MassBank Record: KO002969

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beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002969
RECORD_TITLE: beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-555c4102f4a65d8aed9b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  36.0 69307.0 1.0
  50.0 2400990.0 16.0
  52.1 54455.5 1.0
  59.6 59406.0 1.0
  64.1 138614.0 1.0
  67.8 34653.5 1.0
  68.8 89109.0 1.0
  71.0 29703.0 1.0
  71.9 1173270.0 8.0
  73.1 222772.0 2.0
  77.8 648516.0 4.0
  81.9 94059.5 1.0
  82.5 29703.0 1.0
  86.3 54455.5 1.0
  90.0 4480200.0 31.0
  96.8 455446.0 3.0
  100.2 410892.0 3.0
  114.0 3450500.0 24.0
  115.3 1.29753E7 89.0
  131.9 1.45956E8 999.0
//