ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_FB57
RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 40eV; 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 1009

CH$NAME: HOMOSERINE
CH$NAME: L-homoserine
CH$NAME: (2S)-2-amino-4-hydroxybutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.0582
CH$SMILES: N[C@@H](CCO)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS 672-15-1
CH$LINK: CHEBI 15699
CH$LINK: KEGG C00263
CH$LINK: PUBCHEM CID:12647
CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 12126
CH$LINK: COMPTOX DTXSID5075159

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$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 120.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27284
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$SPLASH: splash10-052f-9000000000-4dcc7c04a08ef94b28f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0485 C2H6N+ 1 44.0495 -22.08
  44.9973 CHO2+ 1 44.9971 4.95
  51.011 C3HN+ 1 51.0104 11.78
  52.0146 H4O3+ 1 52.0155 -16.73
  55.0175 C3H3O+ 1 55.0178 -6.82
  56.0494 C3H6N+ 1 56.0495 -0.58
  76.0048 CH2NO3+ 1 76.0029 24.33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  44.0485 1058.3 999
  44.9973 161 151
  51.011 79.2 74
  52.0146 76 71
  55.0175 42.6 40
  56.0494 671.6 633
  76.0048 7.2 6
//