ACCESSION: MSBNK-Athens_Univ-AU249801
RECORD_TITLE: Phenylphosphate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2498

CH$NAME: Phenylphosphate
CH$NAME: Phosphoric acid, monophenyl ester
CH$NAME: phenyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇O₄P
CH$EXACT_MASS: 174.0081953
CH$SMILES: OP(O)(=O)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
CH$LINK: CAS 701-64-4
CH$LINK: CHEBI 37548
CH$LINK: KEGG C02734
CH$LINK: PUBCHEM CID:12793
CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12267
CH$LINK: COMPTOX DTXSID6044981

AC$INSTRUMENT: Bruker maXis Impact
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.853 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 139.1223
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-e79ccba868d3ad6dbc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
175.0142 C6H8O4P+ 1 175.0155 -7.01
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
175.0142 1292 999
//