ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_EF88
RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-960
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$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 119378
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$SPLASH: splash10-0a4i-9000000000-c33dc1de505324deec4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 17
  44.0496 C2H6N+ 1 44.0495 3.04
  52.0172 C3H2N+ 1 52.0182 -18.03
  56.0494 C3H6N+ 1 56.0495 -1.78
  57.0549 H9O3+ 1 57.0546 4.58
  58.0648 C3H8N+ 1 58.0651 -5.47
  63.009 C4HN+ 2 63.0104 -21.12
  74.059 C3H8NO+ 1 74.06 -13.81
  77.0094 CH3NO3+ 1 77.0107 -17.17
  84.0461 C4H6NO+ 1 84.0444 19.79
  93.042 C2H7NO3+ 1 93.042 -0.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0393 178.1 26
  44.0496 2722.6 399
  52.0172 37.8 5
  56.0494 6804.9 999
  57.0549 29.2 4
  58.0648 277.1 40
  63.009 13.5 1
  74.059 1566.1 229
  77.0094 42.2 6
  84.0461 47.5 6
  93.042 109.2 16
//