ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_FB57
RECORD_TITLE: PHOSPHOSERINE; 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 1012

CH$NAME: PHOSPHOSERINE
CH$NAME: (2S)-2-amino-3-phosphonooxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₈NO₆P
CH$EXACT_MASS: 185.0089
CH$SMILES: N[C@@H](COP(O)(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
CH$LINK: CAS 407-41-0
CH$LINK: CHEBI 15811
CH$LINK: KEGG C01005
CH$LINK: PUBCHEM CID:68841
CH$LINK: INCHIKEY BZQFBWGGLXLEPQ-REOHCLBHSA-N
CH$LINK: CHEMSPIDER 62074
CH$LINK: COMPTOX DTXSID1046348

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-990
AC$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 186.0162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19301
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$SPLASH: splash10-0006-9000000000-eddd3914d2c9dd0c8030
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0334 C2H4N+ 1 42.0338 -9.66
  70.0295 C3H4NO+ 1 70.0287 10.42
  88.0353 H8O5+ 1 88.0366 -14.92
  95.0218 CH5NO4+ 1 95.0213 5.54
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.0334 1062.1 999
  70.0295 250 235
  88.0353 83.1 78
  95.0218 3 2
//