ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_F638
RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$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 208075
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$SPLASH: splash10-05fr-9000000000-a94481f04ca18b90513f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.05 C2H6N+ 1 44.0495 12.98
  52.0175 C3H2N+ 1 52.0182 -13.38
  56.0507 C3H6N+ 1 56.0495 22.19
  57.0574 C3H7N+ 1 57.0573 1.81
  64.0162 CH4O3+ 1 64.0155 11.38
  74.0606 C3H8NO+ 1 74.06 7.19
  84.0431 C4H6NO+ 1 84.0444 -14.98
  85.0302 C4H5O2+ 1 85.0284 21.56
  102.0556 C4H8NO2+ 1 102.055 6.74
  120.0669 C4H10NO3+ 1 120.0655 11.44
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.05 3597.8 339
  52.0175 164.3 15
  56.0507 7910.7 745
  57.0574 13.6 1
  64.0162 65.3 6
  74.0606 10602.3 999
  84.0431 69 6
  85.0302 175.3 16
  102.0556 746.8 70
  120.0669 1204.7 113
//