ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_FB57
RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1016

CH$NAME: N-ACETYLGLUTAMATE
CH$NAME: N-acetylglutamic acid
CH$NAME: 2-acetamidopentanedioic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₁NO₅
CH$EXACT_MASS: 189.0637
CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
CH$LINK: CAS 5817-08-3
CH$LINK: CHEBI 172431
CH$LINK: PUBCHEM CID:185
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 180

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 922.0098
MS$FOCUSED_ION: PRECURSOR_M/Z 190.071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 115426
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$SPLASH: splash10-0a5c-9000000000-51faf68f3e647375ec1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 5.95
  43.0186 C2H3O+ 1 43.0178 17.6
  51.0227 C4H3+ 1 51.0229 -4.42
  56.049 C3H6N+ 1 56.0495 -8.74
  57.0704 C4H9+ 1 57.0699 9.4
  66.0311 CH6O3+ 1 66.0311 -1.02
  84.0432 C4H6NO+ 2 84.0444 -13.77
  94.9864 HNO5+ 1 94.9849 15.68
  102.05 CH10O5+ 1 102.0523 -22.25
  162.051 C6H10O5+ 1 162.0523 -7.78
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0388 2574.7 416
  43.0186 1556 251
  51.0227 93.8 15
  56.049 6169.9 999
  57.0704 20.1 3
  66.0311 195.8 31
  84.0432 5122.1 829
  94.9864 31.4 5
  102.05 57.8 9
  162.051 11.3 1
//