ACCESSION: MSBNK-Antwerp_Univ-METOX_P101103_F638
RECORD_TITLE: N-ACETYLASPARAGINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-981
AC$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 175.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 276528
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$SPLASH: splash10-000i-9300000000-bf24d97c9a1a3fb544a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0183 C2H3O+ 1 43.0178 9.64
  44.0497 C2H6N+ 1 44.0495 4.45
  46.0292 CH4NO+ 1 46.0287 10.11
  53.0018 C3HO+ 1 53.0022 -7.71
  60.0437 C2H6NO+ 1 60.0444 -10.97
  67.0501 H7N2O2+ 1 67.0502 -1.43
  70.0287 C3H4NO+ 1 70.0287 -0.37
  71.0567 H9NO3+ 1 71.0577 -13.84
  74.0228 C2H4NO2+ 1 74.0237 -11.55
  75.0237 C6H3+ 1 75.0229 10.12
  75.0684 C3H9NO+ 1 75.0679 7.01
  81.0671 CH9N2O2+ 1 81.0659 15.68
  84.0457 C4H6NO+ 1 84.0444 15.6
  87.0541 C3H7N2O+ 2 87.0553 -14.13
  88.0385 C3H6NO2+ 1 88.0393 -9.53
  98.0226 C4H4NO2+ 1 98.0237 -11.17
  99.0073 C4H3O3+ 1 99.0077 -3.47
  100.058 CH10NO4+ 1 100.0604 -24.69
  105.0674 C3H9N2O2+ 1 105.0659 14.56
  107.0833 C3H11N2O2+ 1 107.0815 16.6
  115.0473 C4H7N2O2+ 1 115.0502 -24.85
  116.0336 C4H6NO3+ 1 116.0342 -5.17
  117.0411 C4H7NO3+ 1 117.042 -7.66
  129.0571 C6H9O3+ 1 129.0546 19.32
  130.049 C5H8NO3+ 1 130.0499 -6.55
  133.059 C4H9N2O3+ 1 133.0608 -13.44
  158.0424 C6H8NO4+ 1 158.0448 -15.01
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.0183 2829.7 327
  44.0497 759.8 87
  46.0292 941 108
  53.0018 151.3 17
  60.0437 2519.4 291
  67.0501 39 4
  70.0287 2966 342
  71.0567 93 10
  74.0228 2415.4 279
  75.0237 88.3 10
  75.0684 14.8 1
  81.0671 91.1 10
  84.0457 141.4 16
  87.0541 3022.6 349
  88.0385 8641.7 999
  98.0226 865.6 100
  99.0073 1800.3 208
  100.058 20 2
  105.0674 39.3 4
  107.0833 155.2 17
  115.0473 259.3 29
  116.0336 1026.8 118
  117.0411 20.4 2
  129.0571 150.3 17
  130.049 1982.6 229
  133.059 3049.6 352
  158.0424 5051.9 584
//