ACCESSION: MSBNK-Antwerp_Univ-AN119804
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-875
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 343.0733
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 134793.62
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$SPLASH: splash10-0006-2769000000-dd8481eaaba7278949ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.52
  77.0388 C6H5+ 1 77.0386 2.99
  81.0336 C5H5O+ 1 81.0335 0.75
  93.0336 C6H5O+ 1 93.0335 0.77
  95.0495 C6H7O+ 1 95.0491 3.69
  98.9829 H4O4P+ 1 98.9842 -12.94
  109.0285 C6H5O2+ 1 109.0284 0.56
  110.0363 C6H6O2+ 1 110.0362 0.4
  111.0426 C6H7O2+ 1 111.0441 -13.24
  115.054 C9H7+ 2 115.0542 -2.2
  141.0096 C6H6O2P+ 1 141.01 -2.59
  141.0697 C11H9+ 2 141.0699 -1.54
  142.0733 C4H15O3P+ 1 142.0753 -14.09
  151.0523 C5H12O3P+ 2 151.0519 2.75
  152.0621 C12H8+ 2 152.0621 0.15
  153.0699 C12H9+ 2 153.0699 -0.11
  154.0718 C5H15O3P+ 1 154.0753 -22.75
  154.9899 C6H4O3P+ 1 154.9893 4.05
  155.9975 C6H5O3P+ 2 155.9971 2.79
  156.0583 C11H8O+ 2 156.057 8.24
  159.0757 C4H16O4P+ 1 159.0781 -15.14
  168.0562 C12H8O+ 2 168.057 -4.6
  169.0647 C12H9O+ 2 169.0648 -0.47
  171.0815 C12H11O+ 2 171.0804 5.98
  175.0146 C6H8O4P+ 2 175.0155 -5.16
  184.0517 C12H8O2+ 2 184.0519 -0.85
  185.0612 C12H9O2+ 2 185.0597 7.86
  186.0664 C12H10O2+ 2 186.0675 -5.88
  187.0759 C12H11O2+ 2 187.0754 3.09
  199.0326 C12H8OP+ 1 199.0307 9.45
  202.0785 C16H10+ 3 202.0777 4.14
  215.0253 C12H8O2P+ 1 215.0256 -1.62
  215.0866 C17H11+ 3 215.0855 4.96
  216.0282 C12H9O2P+ 1 216.0335 -24.6
  216.0926 C17H12+ 1 216.0934 -3.63
  217.1007 C17H13+ 1 217.1012 -2.04
  226.0774 C18H10+ 2 226.0777 -1.52
  227.0856 C18H11+ 2 227.0855 0.39
  228.092 C18H12+ 1 228.0934 -5.98
  231.0203 C12H8O3P+ 1 231.0206 -1.25
  232.0249 C12H9O3P+ 1 232.0284 -15.1
  233.0351 C12H10O3P+ 1 233.0362 -4.66
  244.0907 C18H12O+ 1 244.0883 9.85
  245.0947 C18H13O+ 1 245.0961 -5.84
  249.0308 C12H10O4P+ 1 249.0311 -1.26
  250.0373 C12H11O4P+ 1 250.0389 -6.5
  251.0463 C12H12O4P+ 1 251.0468 -1.85
  267.0422 C12H12O5P+ 1 267.0417 2.06
  268.0447 C12H13O5P+ 1 268.0495 -17.83
  307.0513 C18H12O3P+ 1 307.0519 -1.67
  325.062 C18H14O4P+ 1 325.0624 -1.2
  343.0735 C18H16O5P+ 1 343.073 1.41
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.0387 2507.9 60
  77.0388 5812.6 139
  81.0336 646.5 15
  93.0336 1270.2 30
  95.0495 384.2 9
  98.9829 227.4 5
  109.0285 4968.4 119
  110.0363 504.2 12
  111.0426 438.4 10
  115.054 1149.8 27
  141.0096 2064.2 49
  141.0697 8840.2 212
  142.0733 693.6 16
  151.0523 279 6
  152.0621 2687.6 64
  153.0699 4134.5 99
  154.0718 279.5 6
  154.9899 372.4 8
  155.9975 818.9 19
  156.0583 214.1 5
  159.0757 243.3 5
  168.0562 417.1 10
  169.0647 4517 108
  171.0815 1182.1 28
  175.0146 1792.1 43
  184.0517 347.5 8
  185.0612 217.2 5
  186.0664 260.7 6
  187.0759 1058.4 25
  199.0326 329.3 7
  202.0785 701 16
  215.0253 3620.7 86
  215.0866 382 9
  216.0282 308.6 7
  216.0926 305.2 7
  217.1007 716.7 17
  226.0774 1500.8 36
  227.0856 588.8 14
  228.092 257 6
  231.0203 3896.7 93
  232.0249 764.2 18
  233.0351 2551.6 61
  244.0907 328.1 7
  245.0947 774 18
  249.0308 6429.1 154
  250.0373 861.3 20
  251.0463 2054.8 49
  267.0422 5833.3 140
  268.0447 202.1 4
  307.0513 506.5 12
  325.062 530.4 12
  343.0735 41585.7 999
//