ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_EF88
RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$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 315558
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$SPLASH: splash10-001i-9000000000-6313f9dc7e35bdefb7f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0381 C3H5+ 1 41.0386 -11.5
  43.0176 C2H3O+ 1 43.0178 -5.28
  56.049 C3H6N+ 1 56.0495 -7.59
  66.0326 C4H4N+ 2 66.0338 -18.97
  84.0425 CH8O4+ 2 84.0417 9.02
  86.0239 C3H4NO2+ 1 86.0237 3.42
  98.0578 C2H10O4+ 2 98.0574 4.88
  102.0522 CH10O5+ 1 102.0523 -0.41
  113.0134 C4H3NO3+ 1 113.0107 23.6
  128.0548 C2H10NO5+ 1 128.0553 -4.49
  146.9936 C7HNO3+ 1 146.9951 -10.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0381 1942.1 66
  43.0176 1437.9 49
  56.049 2664.4 90
  66.0326 60.6 2
  84.0425 29292.6 999
  86.0239 67.3 2
  98.0578 117.8 4
  102.0522 3707.7 126
  113.0134 78.3 2
  128.0548 43 1
  146.9936 64.2 2
//