MassBank Record: MSBNK-RIKEN_ReSpect-PM000944
ACCESSION: MSBNK-RIKEN_ReSpect-PM000944
RECORD_TITLE: Glycyl-L-proline; LC-ESI-QQ; MS2
DATE: 2006.04.27
AUTHORS: Piraud M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Piraud, M.; Vianey-Saban, C.; Petritis, K.; Elfakir, C.; Steghens, J.-P.; Morla, A.; Bouchu, D. ESI-MS/MS Analysis of Underivatised Amino Acids: A New Tool for the Diagnosis of Inherited Disorders of Amino Acid Metabolism. Fragmentation Study of 79 Molecules of Biological Interest in Positive and Negative Ionisation Mode. Rapid Communications in Mass Spectrometry 2003, 17 (12), 1297–311. DOI:10.1002/rcm.1054
COMMENT: 732
CH$NAME: Glycyl-L-proline
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Proline
CH$FORMULA: C7H12N2O3
CH$EXACT_MASS: 172.184
CH$SMILES: NCC(=O)N1CCC[C@H]1C(=O)O
CH$IUPAC: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
CH$LINK: CAS
704-15-4
CH$LINK: INCHIKEY
KZNQNBZMBZJQJO-YFKPBYRVSA-N
CH$LINK: PUBCHEM
CID:3013625
SP$SAMPLE: authentic sample
AC$INSTRUMENT: API 2000 ESI-MS/MS system triple quadrupole mass spectrometer (Sciex Applied Biosystems, Toronto, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 16
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 173
PK$SPLASH: splash10-01b9-5900000000-3496c7b5f134d257e57f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
70.0 65.0 649
116.0 100.0 999
127.0 9.0 90
//