ACCESSION: MSBNK-RIKEN_ReSpect-PM000947
RECORD_TITLE: Formimino-L-glutamic acid; 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$NAME: Formimino-L-glutamic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glutamic acid
CH$FORMULA: C₆H₁₀N₂O₄
CH$EXACT_MASS: 174.156
CH$SMILES: N=CN[C@@H](CCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
CH$LINK: CAS 816-90-0
CH$LINK: INCHIKEY NRXIKWMTVXPVEF-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:439233
SP$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 32
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 175

PK$SPLASH: splash10-053r-9800000000-d17e3b318619e98b15f5
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0 50.0 500
  68.0 17.0 170
  83.0 26.0 260
  84.0 100.0 999
  111.0 44.0 440
  129.0 39.0 390
  130.0 40.0 400
  157.0 64.0 639
//