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
//