ACCESSION: MSBNK-Antwerp_Univ-AN119807
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1017
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 343.0731
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 97577.38
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$SPLASH: splash10-0gdi-4920000000-e9fdcf7fcd784cdb90b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 10.44
  53.0385 C4H5+ 1 53.0386 -0.9
  65.0387 C5H5+ 1 65.0386 1.28
  77.0389 C6H5+ 1 77.0386 4.13
  81.0335 C5H5O+ 1 81.0335 0.58
  93.033 C6H5O+ 1 93.0335 -5.35
  94.0408 C6H6O+ 1 94.0413 -5.46
  95.0499 C6H7O+ 1 95.0491 7.6
  109.0283 C6H5O2+ 1 109.0284 -1
  110.0354 C6H6O2+ 1 110.0362 -7.37
  111.0424 C6H7O2+ 1 111.0441 -14.49
  115.054 C9H7+ 2 115.0542 -1.88
  116.0582 C2H13O3P+ 1 116.0597 -12.9
  129.0693 C10H9+ 2 129.0699 -4.62
  141.01 C6H6O2P+ 1 141.01 -0.29
  141.0694 C11H9+ 2 141.0699 -3.11
  142.0748 C4H15O3P+ 2 142.0753 -3.41
  150.0465 C12H6+ 2 150.0464 0.75
  151.0537 C12H7+ 2 151.0542 -3.56
  152.062 C12H8+ 2 152.0621 -0.59
  153.0698 C12H9+ 2 153.0699 -0.61
  154.0739 C5H15O3P+ 2 154.0753 -9.37
  154.9898 C6H4O3P+ 1 154.9893 3.47
  155.9962 C6H5O3P+ 2 155.9971 -5.53
  168.0569 C12H8O+ 2 168.057 -0.54
  169.0641 C12H9O+ 2 169.0648 -3.96
  170.07 C5H15O4P+ 2 170.0702 -1.22
  175.0147 C6H8O4P+ 2 175.0155 -4.54
  184.0513 C12H8O2+ 2 184.0519 -3.3
  186.0659 C5H15O5P+ 2 186.0652 4.19
  187.0293 C11H8OP+ 1 187.0307 -7.4
  202.0762 C9H15O3P+ 2 202.0753 4.29
  203.0252 C11H8O2P+ 1 203.0256 -2.38
  215.0247 C12H8O2P+ 1 215.0256 -4.5
  215.0848 C17H11+ 2 215.0855 -3.49
  226.0777 C18H10+ 2 226.0777 -0.1
  227.0812 C11H16O3P+ 2 227.0832 -8.56
  231.0205 C12H8O3P+ 1 231.0206 -0.04
  232.0243 C12H9O3P+ 1 232.0284 -17.41
  233.0391 C12H10O3P+ 2 233.0362 12.29
  245.094 C18H13O+ 1 245.0961 -8.45
  249.031 C12H10O4P+ 1 249.0311 -0.38
  251.0472 C12H12O4P+ 1 251.0468 1.85
  267.0416 C12H12O5P+ 1 267.0417 -0.2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0235 1241 85
  53.0385 364.4 25
  65.0387 5552.6 381
  77.0389 14547.3 999
  81.0335 2392.7 164
  93.033 1094.8 75
  94.0408 375.1 25
  95.0499 721 49
  109.0283 8020.7 550
  110.0354 777.6 53
  111.0424 616.1 42
  115.054 5695.7 391
  116.0582 435.9 29
  129.0693 286.7 19
  141.01 1461.5 100
  141.0694 8807.7 604
  142.0748 575.2 39
  150.0465 286 19
  151.0537 1258.4 86
  152.062 8099.1 556
  153.0698 2896.3 198
  154.0739 201.1 13
  154.9898 399.9 27
  155.9962 1328 91
  168.0569 3096.7 212
  169.0641 1571.6 107
  170.07 495.3 34
  175.0147 1529.8 105
  184.0513 1029.8 70
  186.0659 355.4 24
  187.0293 288.2 19
  202.0762 646.4 44
  203.0252 545.9 37
  215.0247 4231.7 290
  215.0848 880.4 60
  226.0777 1142.2 78
  227.0812 281.7 19
  231.0205 2226.3 152
  232.0243 201.9 13
  233.0391 252.9 17
  245.094 308.3 21
  249.031 875.9 60
  251.0472 842.3 57
  267.0416 2568.9 176
//