ACCESSION: MSBNK-Antwerp_Univ-METOX_P101202_F638
RECORD_TITLE: N-ACETYLASPARTATE; 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 1012

CH$NAME: N-ACETYLASPARTATE
CH$NAME: N-Acetyl-L-aspartic acid
CH$NAME: (2S)-2-acetamidobutanedioic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₉NO₅
CH$EXACT_MASS: 175.0481
CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
CH$LINK: CAS 997-55-7
CH$LINK: CHEBI 21547
CH$LINK: KEGG C01042
CH$LINK: PUBCHEM CID:65065
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 58576
CH$LINK: COMPTOX DTXSID40897219

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-969
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min
AC$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 176.0553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77333
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$SPLASH: splash10-0080-9400000000-42e17a1ab10f1c053ecf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0185 C2H3O+ 1 43.0178 16.26
  46.0285 CH4NO+ 1 46.0287 -6.19
  60.0446 C2H6NO+ 1 60.0444 4.33
  70.028 C3H4NO+ 1 70.0287 -10.92
  74.023 C2H4NO2+ 1 74.0237 -8.46
  88.0378 H8O5+ 2 88.0366 12.82
  98.0198 CH6O5+ 1 98.021 -11.48
  116.0321 C4H6NO3+ 1 116.0342 -18.12
  134.0418 C4H8NO4+ 1 134.0448 -21.99
  158.0414 C6H8NO4+ 1 158.0448 -21.52
  176.0546 C6H10NO5+ 1 176.0553 -4.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0185 660.7 235
  46.0285 408.9 145
  60.0446 159.3 56
  70.028 369.6 131
  74.023 1902 677
  88.0378 2802.7 999
  98.0198 15 5
  116.0321 1019.4 363
  134.0418 1467.5 523
  158.0414 533.5 190
  176.0546 73.4 26
//