MassBank Record: MSBNK-Keio_Univ-KO002972
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.8-SNAPSHOT