ACCESSION: MSBNK-Antwerp_Univ-METOX_P101104_FB57
RECORD_TITLE: N-ACETYLASPARAGINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-979
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 161.0921
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68432
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$SPLASH: splash10-006x-9000000000-4acc1ed8b859203830bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0189 C2H3O+ 1 43.0178 23.57
  46.0287 CH4NO+ 1 46.0287 -0.25
  53.0032 C3HO+ 1 53.0022 19
  69.0703 C5H9+ 1 69.0699 6.67
  70.0297 C3H4NO+ 1 70.0287 14.09
  71.0138 C3H3O2+ 1 71.0128 15.22
  74.0225 C2H4NO2+ 1 74.0237 -15.99
  83.0804 CH11N2O2+ 1 83.0815 -13.27
  98.0219 C4H4NO2+ 1 98.0237 -17.44
  99.0081 C4H3O3+ 1 99.0077 4.77
  118.0506 C4H8NO3+ 1 118.0499 6.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0189 3231.8 999
  46.0287 492 152
  53.0032 1074.2 332
  69.0703 195.3 60
  70.0297 1005.6 310
  71.0138 396.6 122
  74.0225 513.6 158
  83.0804 20 6
  98.0219 74.4 23
  99.0081 420.1 129
  118.0506 20 6
//