ACCESSION: MSBNK-Antwerp_Univ-METOX_P101004_F638
RECORD_TITLE: N-ACETYLALANINE; 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 1010

CH$NAME: N-ACETYLALANINE
CH$NAME: N-Acetyl-L-alanine
CH$NAME: (2S)-2-acetamidopropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.0582
CH$SMILES: C[C@H](NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
CH$LINK: CAS 97-69-8
CH$LINK: CHEBI 40992
CH$LINK: PUBCHEM CID:88064
CH$LINK: INCHIKEY KTHDTJVBEPMMGL-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 79449
CH$LINK: COMPTOX DTXSID50861704

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992
AC$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 132.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 188575
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$SPLASH: splash10-0006-9000000000-1bd21e29d4e65d29947f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0179 C2H3O+ 1 43.0178 2.29
  44.0496 C2H6N+ 1 44.0495 1.88
  55.0184 C3H3O+ 1 55.0178 9.83
  62.0609 C2H8NO+ 1 62.06 14.25
  69.0687 C5H9+ 1 69.0699 -17.08
  86.0594 C4H8NO+ 1 86.06 -6.9
  90.0543 C3H8NO2+ 1 90.055 -7.6
  114.0551 C5H8NO2+ 1 114.055 1.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.0179 3694.1 269
  44.0496 13701.3 999
  55.0184 142.5 10
  62.0609 126.3 9
  69.0687 78.9 5
  86.0594 783 57
  90.0543 6272.6 457
  114.0551 189.3 13
//