ACCESSION: MSBNK-Antwerp_Univ-AN119805
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1447
AC$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 122576.73
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$SPLASH: splash10-00kf-3962000000-5931a4a4077b8d308b07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0237 C4H3+ 1 51.0229 15.53
  65.039 C5H5+ 1 65.0386 6.94
  77.0386 C6H5+ 1 77.0386 0.82
  81.0322 C5H5O+ 1 81.0335 -16.05
  93.0336 C6H5O+ 1 93.0335 0.79
  94.0404 C6H6O+ 1 94.0413 -10.09
  95.0485 C6H7O+ 1 95.0491 -6.32
  98.9821 H4O4P+ 1 98.9842 -20.44
  109.0287 C6H5O2+ 1 109.0284 2.69
  110.034 C6H6O2+ 1 110.0362 -20.26
  115.0542 C9H7+ 2 115.0542 -0.09
  117.0356 C8H5O+ 1 117.0335 18.02
  141.0096 C6H6O2P+ 1 141.01 -2.66
  141.0697 C11H9+ 2 141.0699 -1.08
  142.0718 C4H15O3P+ 1 142.0753 -24.88
  151.0541 C12H7+ 2 151.0542 -0.69
  152.0618 C12H8+ 2 152.0621 -1.48
  153.0696 C12H9+ 2 153.0699 -1.84
  154.0724 C5H15O3P+ 1 154.0753 -18.89
  154.9884 C6H4O3P+ 1 154.9893 -5.74
  155.9972 C6H5O3P+ 2 155.9971 0.72
  168.0573 C12H8O+ 2 168.057 1.79
  169.0644 C12H9O+ 2 169.0648 -2.23
  170.0712 C5H15O4P+ 2 170.0702 5.39
  171.0807 C12H11O+ 2 171.0804 1.24
  175.0147 C6H8O4P+ 2 175.0155 -4.23
  184.0505 C5H13O5P+ 2 184.0495 5.59
  185.0578 C5H14O5P+ 2 185.0573 2.32
  187.074 C5H16O5P+ 2 187.073 5.21
  191.0102 C6H8O5P+ 2 191.0104 -1.22
  202.0776 C16H10+ 2 202.0777 -0.3
  203.026 C11H8O2P+ 1 203.0256 2
  203.0857 C16H11+ 2 203.0855 0.68
  215.0249 C12H8O2P+ 1 215.0256 -3.66
  215.0851 C17H11+ 2 215.0855 -2.03
  216.031 C12H9O2P+ 1 216.0335 -11.35
  216.0932 C17H12+ 1 216.0934 -0.73
  217.099 C17H13+ 1 217.1012 -9.94
  226.0781 C18H10+ 3 226.0777 1.67
  227.0838 C11H16O3P+ 2 227.0832 3.04
  228.0921 C18H12+ 1 228.0934 -5.56
  231.0205 C12H8O3P+ 1 231.0206 -0.04
  233.0355 C12H10O3P+ 1 233.0362 -2.95
  244.0863 C18H12O+ 1 244.0883 -7.89
  245.0944 C18H13O+ 1 245.0961 -6.92
  249.0306 C12H10O4P+ 1 249.0311 -2.07
  250.036 C12H11O4P+ 1 250.0389 -11.72
  251.0468 C12H12O4P+ 1 251.0468 -0.06
  260.0808 C18H12O2+ 2 260.0832 -8.97
  267.0414 C12H12O5P+ 1 267.0417 -0.96
  268.0452 C12H13O5P+ 1 268.0495 -16.12
  307.0514 C18H12O3P+ 1 307.0519 -1.54
  343.073 C18H16O5P+ 1 343.073 0.03
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.0237 590.3 56
  65.039 4207.4 403
  77.0386 9906.3 949
  81.0322 434.3 41
  93.0336 1834.5 175
  94.0404 770.4 73
  95.0485 590.2 56
  98.9821 307.2 29
  109.0287 8013.6 767
  110.034 244.5 23
  115.0542 3170.1 303
  117.0356 253.2 24
  141.0096 1930.9 184
  141.0697 9908.7 949
  142.0718 530.6 50
  151.0541 1141.1 109
  152.0618 3728.1 357
  153.0696 5228.2 500
  154.0724 387.1 37
  154.9884 1068.2 102
  155.9972 2020.2 193
  168.0573 2079.3 199
  169.0644 4205.1 402
  170.0712 568.9 54
  171.0807 573.4 54
  175.0147 917.6 87
  184.0505 388 37
  185.0578 450.1 43
  187.074 805.6 77
  191.0102 651.5 62
  202.0776 1077.2 103
  203.026 213.3 20
  203.0857 275.6 26
  215.0249 4521.5 433
  215.0851 266.1 25
  216.031 423.3 40
  216.0932 440.5 42
  217.099 607.1 58
  226.0781 1646.2 157
  227.0838 1095.2 104
  228.0921 252.2 24
  231.0205 7128 682
  233.0355 1639.6 157
  244.0863 641.3 61
  245.0944 473 45
  249.0306 2998.9 287
  250.036 602.2 57
  251.0468 3081.6 295
  260.0808 212.6 20
  267.0414 6612.8 633
  268.0452 263.1 25
  307.0514 787.6 75
  343.073 10427.4 999
//