ACCESSION: MSBNK-Antwerp_Univ-METOX_P100804_EF88
RECORD_TITLE: O-PHOSPHOETHANOLAMINE; LC-ESI-QTOF; MS2; CE: 20eV; 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 1008

CH$NAME: O-PHOSPHOETHANOLAMINE
CH$NAME: 2-aminoethyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂H₈NO₄P
CH$EXACT_MASS: 141.0191
CH$SMILES: NCCOP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CAS 1071-23-4
CH$LINK: CHEBI 17553
CH$LINK: KEGG C00346
CH$LINK: PUBCHEM CID:1015
CH$LINK: INCHIKEY SUHOOTKUPISOBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 990
CH$LINK: COMPTOX DTXSID5061453

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-957
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.283 min
AC$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 142.0264
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35442
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$SPLASH: splash10-0006-9000000000-093d246077fb3ff744f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0344 C2H4N+ 1 42.0338 13.04
  44.0498 C2H6N+ 1 44.0495 6.67
  66.0092 H5NOP+ 1 66.0103 -17.77
  108.9538 NO4P+ 1 108.9559 -19.76
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.0344 340 192
  44.0498 1765.7 999
  66.0092 25 14
  108.9538 8 4
//