ACCESSION: MSBNK-Athens_Univ-AU230102
RECORD_TITLE: Diphenylphosphate; LC-ESI-QTOF; MS2; CE: 20 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 2301

CH$NAME: Diphenylphosphate
CH$NAME: Diphenyl phosphate
CH$NAME: diphenyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁O₄P
CH$EXACT_MASS: 250.0394955
CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
CH$LINK: CAS 838-85-7
CH$LINK: PUBCHEM CID:13282
CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12722
CH$LINK: COMPTOX DTXSID1048207

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.840 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$FOCUSED_ION: BASE_PEAK 143.0533
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468
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$SPLASH: splash10-0udi-0290000000-30a46d08db244651427b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0605 C12H8+ 1 152.0621 -10.36
  153.0681 C12H9+ 1 153.0699 -11.89
  175.0138 C6H8O4P+ 1 175.0155 -9.36
  233.0335 C12H10O3P+ 1 233.0362 -11.77
  251.0468 C12H12O4P+ 1 251.0468 0.06
  252.0516 C11[13]CH12O4P+ 1 252.0507 3.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  152.0605 576 108
  153.0681 656 123
  175.0138 488 92
  233.0335 564 106
  251.0468 5292 999
  252.0516 828 156
//