ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_F638
RECORD_TITLE: O-PHOSPHOETHANOLAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-986
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min
AC$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 45644
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$SPLASH: splash10-0006-9000000000-c77a98e0810b5076aaea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0492 C2H6N+ 1 44.0495 -6.54
  83.058 CH9NO3+ 1 83.0577 3.92
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  44.0492 2598.3 999
  83.058 137 52
//