ACCESSION: MSBNK-Antwerp_Univ-METOX_P101104_EF88
RECORD_TITLE: N-ACETYLASPARAGINE; 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 1011

CH$NAME: N-ACETYLASPARAGINE
CH$NAME: (2S)-2-acetamido-4-amino-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₀N₂O₄
CH$EXACT_MASS: 174.0641
CH$SMILES: CC(=O)N[C@@H](CC(N)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1
CH$LINK: CAS 4033-40-3
CH$LINK: CHEBI 139582
CH$LINK: PUBCHEM CID:99715
CH$LINK: INCHIKEY HXFOXFJUNFFYMO-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 90090

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$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$FOCUSED_ION: BASE_PEAK 161.0919
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 177812
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$SPLASH: splash10-00ds-9000000000-8730e8c2906eefbacd26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0177 C2H3O+ 1 43.0178 -3.71
  44.0499 C2H6N+ 1 44.0495 9.5
  46.0291 CH4NO+ 1 46.0287 8.13
  53.0012 C3HO+ 1 53.0022 -18.36
  57.0692 C4H9+ 1 57.0699 -11.85
  60.0453 C2H6NO+ 1 60.0444 14.73
  70.0278 C3H4NO+ 2 70.0287 -13.83
  74.0223 C2H4NO2+ 1 74.0237 -18.79
  76.9991 HN2O3+ 1 76.9982 12.59
  80.0149 C4H2NO+ 1 80.0131 22.85
  83.0468 H7N2O3+ 1 83.0451 20.8
  87.0548 C3H7N2O+ 2 87.0553 -6.06
  88.0373 C3H6NO2+ 1 88.0393 -22.51
  89.9802 CNO4+ 1 89.9822 -22.15
  99.0054 C4H3O3+ 1 99.0077 -23.29
  116.034 C4H6NO3+ 1 116.0342 -2.09
  133.063 C4H9N2O3+ 1 133.0608 17.01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0177 2652.4 609
  44.0499 734.3 168
  46.0291 1103.9 253
  53.0012 339.1 77
  57.0692 149.7 34
  60.0453 1491.3 342
  70.0278 2765.8 635
  74.0223 4345.8 999
  76.9991 9.3 2
  80.0149 13 2
  83.0468 79.3 18
  87.0548 2268 521
  88.0373 3851.6 885
  89.9802 8.2 1
  99.0054 2759.5 634
  116.034 322.9 74
  133.063 336 77
//