ACCESSION: MSBNK-Antwerp_Univ-AN119802
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1198
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Para-hydroxy triphenyl phosphate
CH$NAME: 4-Hydroxyphenyl diphenyl phosphate
CH$NAME: (4-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₅P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-11-13-18(14-12-15)23-24(20,21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h1-14,19H
CH$LINK: PUBCHEM CID:57058026
CH$LINK: INCHIKEY NOPNBQOZUKISRP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58804773

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1269
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 343.0735
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 116529.17
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 3.1.1

PK$SPLASH: splash10-0006-0009000000-dded2023ecd0213d48a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.039 C6H5+ 1 77.0386 5.67
  93.0338 C6H5O+ 1 93.0335 2.88
  109.0286 C6H5O2+ 1 109.0284 1.44
  111.0451 C6H7O2+ 1 111.0441 9.84
  141.0108 C6H6O2P+ 1 141.01 5.83
  141.0694 C11H9+ 2 141.0699 -3.1
  153.0692 C12H9+ 2 153.0699 -4.23
  169.065 C12H9O+ 2 169.0648 1.48
  170.0728 C12H10O+ 2 170.0726 1.09
  175.0163 C6H8O4P+ 2 175.0155 4.71
  202.076 C9H15O3P+ 2 202.0753 3.54
  215.0247 C12H8O2P+ 1 215.0256 -4.31
  217.1007 C17H13+ 1 217.1012 -2.4
  231.0219 C12H8O3P+ 1 231.0206 5.95
  233.0359 C12H10O3P+ 1 233.0362 -1.45
  245.0933 C18H13O+ 1 245.0961 -11.25
  249.0325 C12H10O4P+ 1 249.0311 5.47
  251.0442 C12H12O4P+ 1 251.0468 -10.3
  267.0422 C12H12O5P+ 1 267.0417 1.85
  325.063 C18H14O4P+ 1 325.0624 1.81
  343.0736 C18H16O5P+ 1 343.073 1.92
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.039 640.8 6
  93.0338 365.7 3
  109.0286 651.3 6
  111.0451 290.8 3
  141.0108 420.2 4
  141.0694 1702.5 18
  153.0692 563.5 6
  169.065 463.5 4
  170.0728 278.1 2
  175.0163 256.4 2
  202.076 237.4 2
  215.0247 588.1 6
  217.1007 354.3 3
  231.0219 959.3 10
  233.0359 788.9 8
  245.0933 410.1 4
  249.0325 1599.5 17
  251.0442 654.8 6
  267.0422 936.3 9
  325.063 521.6 5
  343.0736 93617.5 999
//