ACCESSION: MSBNK-Antwerp_Univ-METOX_P100202_F638
RECORD_TITLE: ASPARAGINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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 1002

CH$NAME: ASPARAGINE
CH$NAME: (2S)-2,4-diamino-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.0535
CH$SMILES: N[C@@H](CC(N)=O)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 70-47-3
CH$LINK: CHEBI 58048
CH$LINK: KEGG C00152
CH$LINK: PUBCHEM CID:6267
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: CHEMSPIDER 6031
CH$LINK: COMPTOX DTXSID10883220

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-994
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 133.0608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114635
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$SPLASH: splash10-00di-9100000000-414af00ea0869d650af5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0173 C2H3O+ 1 43.0178 -12.8
  44.0493 C2H6N+ 1 44.0495 -2.88
  46.0294 CH4NO+ 1 46.0287 13.58
  70.0303 C3H4NO+ 1 70.0287 21.92
  74.024 C2H4NO2+ 1 74.0237 4.96
  77.0341 CH5N2O2+ 1 77.0346 -6.18
  87.0554 C3H7N2O+ 1 87.0553 1.78
  88.0379 C3H6NO2+ 1 88.0393 -15.96
  95.9829 C4O3+ 1 95.9842 -13.91
  99.0075 C4H3O3+ 1 99.0077 -1.34
  116.0361 C4H6NO3+ 1 116.0342 15.85
  133.0612 C4H9N2O3+ 1 133.0608 3.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.0173 80 11
  44.0493 752 105
  46.0294 894.1 124
  70.0303 1385.9 193
  74.024 7151 999
  77.0341 21.6 3
  87.0554 2088.8 291
  88.0379 337.4 47
  95.9829 13.7 1
  99.0075 44.1 6
  116.0361 819.6 114
  133.0612 975.3 136
//