ACCESSION: MSBNK-Antwerp_Univ-METOX_P102503_EF88
RECORD_TITLE: N-ACETYLSERINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1025

CH$NAME: N-ACETYLSERINE
CH$NAME: (2S)-2-acetamido-3-hydroxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.0532
CH$SMILES: CC(=O)N[C@@H](CO)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
CH$LINK: CAS 16354-58-8
CH$LINK: CHEBI 45441
CH$LINK: PUBCHEM CID:65249
CH$LINK: INCHIKEY JJIHLJJYMXLCOY-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 58744
CH$LINK: COMPTOX DTXSID30167615

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.354 min
AC$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 148.0604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15836
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$SPLASH: splash10-052f-9000000000-666f408b7e5caa3d22e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0183 C2H3O+ 1 43.0178 10.5
  56.0508 C3H6N+ 1 56.0495 24.26
  88.0409 C3H6NO2+ 1 88.0393 18.46
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  43.0183 124.3 999
  56.0508 94 755
  88.0409 41.1 330
//