ACCESSION: MSBNK-Antwerp_Univ-METOX_P102504_F638
RECORD_TITLE: N-ACETYLSERINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-984
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min
AC$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 68344
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$SPLASH: splash10-08fr-9400000000-46aefae14b311f65118c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0341 C2H4N+ 1 42.0338 7.57
  56.0492 C3H6N+ 1 56.0495 -4.44
  60.044 C2H6NO+ 1 60.0444 -6.83
  62.0732 C3H10O+ 1 62.0726 8.99
  70.0299 C3H4NO+ 1 70.0287 16.23
  71.0115 C3H3O2+ 1 71.0128 -17.27
  71.0509 C4H7O+ 1 71.0491 24.99
  84.043 CH8O4+ 2 84.0417 15.38
  106.0481 C3H8NO3+ 1 106.0499 -16.47
  130.0496 C5H8NO3+ 1 130.0499 -2.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  42.0341 356.6 95
  56.0492 195.6 52
  60.044 3713.1 999
  62.0732 13 3
  70.0299 384.8 103
  71.0115 45 12
  71.0509 6.4 1
  84.043 90.5 24
  106.0481 2036.9 548
  130.0496 283.5 76
//