ACCESSION: MSBNK-Antwerp_Univ-METOX_P100633_9EE2
RECORD_TITLE: L-Glutamine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1006

CH$NAME: L-Glutamine
CH$NAME: Glutamine
CH$NAME: (2S)-2,5-diamino-5-oxopentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₀N₂O₃
CH$EXACT_MASS: 146.0691
CH$SMILES: C(CC(=O)N)[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-85-9
CH$LINK: CHEBI 58359
CH$LINK: KEGG C00064
CH$LINK: PUBCHEM CID:5961
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 5746
CH$LINK: COMPTOX DTXSID1023100

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 169.0584
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50905
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0udi-0900000000-9d8bc106e33e20d2e1e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0775 C4H10+ 1 58.0777 -3.36
  89.0685 CH10N2NaO+ 1 89.0685 -0.25
  96.0303 C2H5N2NaO+ 2 96.0294 9.53
  124.0348 C4H7NNaO2+ 1 124.0369 -16.67
  151.0478 C5H8N2NaO2+ 1 151.0478 -0.05
  152.0328 C5H7NNaO3+ 1 152.0318 6.39
  169.0603 C5H10N2NaO3+ 1 169.0584 11.45
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0775 22.1 6
  89.0685 11 3
  96.0303 85 24
  124.0348 11 3
  151.0478 3449.6 999
  152.0328 1574 455
  169.0603 805.6 233
//