ACCESSION: MSBNK-BGC_Munich-RP001301
RECORD_TITLE: L-Glutamine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 13

CH$NAME: L-Glutamine
CH$NAME: (2S)-5-amino-2-azaniumyl-5-oxopentanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₀N₂O₃
CH$EXACT_MASS: 146.06914
CH$SMILES: C(CC(=N)O)[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$LINK: CHEBI 18050
CH$LINK: KEGG D00015
CH$LINK: PUBCHEM CID:5961
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 5746
CH$LINK: COMPTOX DTXSID1023100

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0761
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-001i-6900000000-4e248c455bb228e96c2f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0449 48 2
  83.0606 52 2
  84.0442 21494 999
  85.0269 168 7
  85.9987 42 1
  101.0712 3440 159
  102.0547 338 15
  116.0205 50 2
  124.0215 40 1
  130.05 13228 614
  132.0537 62 2
  147.076 10940 508
//