ACCESSION: MSBNK-Antwerp_Univ-AN119808
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1495
AC$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 96869.53
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$SPLASH: splash10-0gdi-5920000000-6f0d3fcdf7dfd1a7f363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 10.03
  65.0387 C5H5+ 1 65.0386 2.02
  77.0386 C6H5+ 1 77.0386 0.68
  81.0331 C5H5O+ 1 81.0335 -5.29
  93.0334 C6H5O+ 1 93.0335 -0.55
  95.0491 C6H7O+ 1 95.0491 -0.75
  98.9992 C4H4OP+ 1 98.9994 -2.26
  109.0285 C6H5O2+ 1 109.0284 0.75
  110.0359 C6H6O2+ 1 110.0362 -3.44
  111.0435 C6H7O2+ 1 111.0441 -4.92
  115.054 C9H7+ 2 115.0542 -1.77
  116.0586 C2H13O3P+ 1 116.0597 -9.12
  121.0272 H10O5P+ 2 121.026 9.29
  127.054 C10H7+ 2 127.0542 -1.44
  128.0639 C10H8+ 1 128.0621 14.31
  138.9923 C6H4O2P+ 1 138.9943 -14.39
  139.0547 C11H7+ 2 139.0542 3.7
  140.0599 C4H13O3P+ 2 140.0597 1.88
  141.0093 C6H6O2P+ 1 141.01 -4.74
  141.0692 C11H9+ 2 141.0699 -4.62
  142.0733 C4H15O3P+ 1 142.0753 -14.11
  151.0544 C12H7+ 2 151.0542 0.95
  152.0617 C12H8+ 2 152.0621 -2.51
  153.0681 C5H14O3P+ 2 153.0675 3.73
  155.9971 C6H5O3P+ 2 155.9971 0.12
  156.0564 C11H8O+ 2 156.057 -3.69
  157.0039 C6H6O3P+ 2 157.0049 -6.63
  157.0654 C11H9O+ 2 157.0648 4.08
  167.0475 C5H12O4P+ 2 167.0468 4.56
  168.0561 C12H8O+ 2 168.057 -5.08
  169.0639 C12H9O+ 2 169.0648 -5.17
  172.9989 C6H6O4P+ 2 172.9998 -5.58
  175.016 C6H8O4P+ 2 175.0155 3.03
  184.0522 C12H8O2+ 2 184.0519 1.91
  185.0601 C12H9O2+ 2 185.0597 2.13
  189.065 C8H14O3P+ 1 189.0675 -13.09
  191.0096 C6H8O5P+ 2 191.0104 -4.08
  202.0781 C16H10+ 2 202.0777 1.99
  203.0247 C11H8O2P+ 1 203.0256 -4.82
  203.0823 C9H16O3P+ 2 203.0832 -4.25
  215.0255 C12H8O2P+ 1 215.0256 -0.81
  215.0851 C17H11+ 2 215.0855 -1.96
  217.103 C17H13+ 1 217.1012 8.47
  226.0777 C18H10+ 2 226.0777 -0.18
  231.0215 C12H8O3P+ 1 231.0206 4.25
  244.0861 C18H12O+ 1 244.0883 -9
  249.0326 C12H10O4P+ 1 249.0311 6.12
  251.0461 C12H12O4P+ 1 251.0468 -2.67
  267.0411 C12H12O5P+ 1 267.0417 -2.27
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0234 1817.9 103
  65.0387 7211.1 410
  77.0386 17547 999
  81.0331 1541.4 87
  93.0334 1367.1 77
  95.0491 959.4 54
  98.9992 249.4 14
  109.0285 6504.3 370
  110.0359 1045.8 59
  111.0435 395 22
  115.054 7892.3 449
  116.0586 281.1 16
  121.0272 206.2 11
  127.054 210.6 11
  128.0639 228.1 12
  138.9923 217.8 12
  139.0547 599.7 34
  140.0599 304.1 17
  141.0093 567.9 32
  141.0692 7010.7 399
  142.0733 452.6 25
  151.0544 1756.3 99
  152.0617 9286.3 528
  153.0681 1112.5 63
  155.9971 1673.2 95
  156.0564 272.2 15
  157.0039 219.8 12
  157.0654 346 19
  167.0475 214.7 12
  168.0561 3855.4 219
  169.0639 1186.9 67
  172.9989 325.1 18
  175.016 888 50
  184.0522 780.9 44
  185.0601 218 12
  189.065 241.1 13
  191.0096 375.8 21
  202.0781 662.8 37
  203.0247 602.1 34
  203.0823 269.1 15
  215.0255 2871.1 163
  215.0851 864.1 49
  217.103 280.2 15
  226.0777 1479.3 84
  231.0215 1560.5 88
  244.0861 242.1 13
  249.0326 429.4 24
  251.0461 892.5 50
  267.0411 729.4 41
//