ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_F638
RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$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 378697
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$SPLASH: splash10-001i-5900000000-00df0575905f34cc917f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.017 C2H3O+ 1 43.0178 -19.31
  56.0502 C3H6N+ 1 56.0495 12.42
  84.0447 C4H6NO+ 1 84.0444 4.08
  95.0107 C5H3O2+ 1 95.0128 -21.38
  98.056 C2H10O4+ 1 98.0574 -14.27
  102.0553 C4H8NO2+ 1 102.055 3.02
  103.9727 C2O5+ 1 103.974 -13.21
  126.0504 C3H10O5+ 1 126.0523 -14.59
  130.0496 C5H8NO3+ 1 130.0499 -2
  131.0553 C5H9NO3+ 1 131.0577 -18.58
  137.0325 C3H7NO5+ 1 137.0319 4.78
  144.0653 C6H10NO3+ 1 144.0655 -1.3
  148.0592 C5H10NO4+ 1 148.0604 -8.28
  172.0604 C7H10NO4+ 1 172.0604 0.04
  190.0689 C7H12NO5+ 1 190.071 -11.07
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.017 608.8 27
  56.0502 1166 51
  84.0447 19803.8 882
  95.0107 80 3
  98.056 96.3 4
  102.0553 5128.8 228
  103.9727 29.5 1
  126.0504 83.8 3
  130.0496 22423.1 999
  131.0553 154 6
  137.0325 29.6 1
  144.0653 529.3 23
  148.0592 3239 144
  172.0604 1027.1 45
  190.0689 469.9 20
//