ACCESSION: MSBNK-Antwerp_Univ-AN119806
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1400
AC$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 114953.19
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$SPLASH: splash10-0gdl-4940000000-e50531baffa6d175f2e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0239 C4H3+ 1 51.0229 18.36
  65.0391 C5H5+ 1 65.0386 8.14
  77.0389 C6H5+ 1 77.0386 3.79
  81.0332 C5H5O+ 1 81.0335 -4.17
  93.0335 C6H5O+ 1 93.0335 -0.19
  94.0395 C6H6O+ 1 94.0413 -19.54
  95.0494 C6H7O+ 1 95.0491 2.96
  109.0283 C6H5O2+ 1 109.0284 -0.62
  110.0358 C6H6O2+ 1 110.0362 -3.82
  111.0444 C6H7O2+ 1 111.0441 3.37
  115.0548 C9H7+ 1 115.0542 5.18
  128.0614 C10H8+ 2 128.0621 -4.8
  138.9939 C6H4O2P+ 1 138.9943 -3.36
  141.0096 C6H6O2P+ 1 141.01 -2.67
  141.0696 C11H9+ 2 141.0699 -1.67
  142.077 C4H15O3P+ 2 142.0753 11.84
  151.0541 C12H7+ 2 151.0542 -0.82
  152.0618 C12H8+ 2 152.0621 -1.49
  153.0696 C12H9+ 2 153.0699 -1.91
  154.0745 C5H15O3P+ 2 154.0753 -5.22
  154.9883 C6H4O3P+ 1 154.9893 -5.91
  155.9976 C6H5O3P+ 2 155.9971 3.13
  159.0373 C10H8P+ 1 159.0358 9.1
  168.0572 C12H8O+ 2 168.057 1.46
  169.0641 C12H9O+ 2 169.0648 -3.87
  170.0719 C12H10O+ 2 170.0726 -3.95
  175.0156 C6H8O4P+ 2 175.0155 0.56
  184.0517 C12H8O2+ 2 184.0519 -1.21
  185.0589 C12H9O2+ 2 185.0597 -4.19
  187.0741 C5H16O5P+ 2 187.073 6.05
  191.0124 C13H3O2+ 2 191.0128 -2.12
  202.0771 C16H10+ 2 202.0777 -3.11
  203.0278 C11H8O2P+ 1 203.0256 10.51
  215.0258 C12H8O2P+ 1 215.0256 0.64
  215.0872 C17H11+ 3 215.0855 7.83
  226.0783 C18H10+ 3 226.0777 2.75
  227.0848 C18H11+ 2 227.0855 -3.3
  228.0934 C18H12+ 1 228.0934 0.17
  231.0202 C12H8O3P+ 1 231.0206 -1.6
  232.0267 C12H9O3P+ 1 232.0284 -7.37
  233.0359 C12H10O3P+ 1 233.0362 -1.34
  245.0933 C18H13O+ 1 245.0961 -11.29
  249.0304 C12H10O4P+ 1 249.0311 -2.96
  250.0384 C12H11O4P+ 1 250.0389 -2.07
  251.0457 C12H12O4P+ 1 251.0468 -4.34
  260.082 C18H12O2+ 1 260.0832 -4.62
  267.0416 C12H12O5P+ 1 267.0417 -0.46
  307.0526 C18H12O3P+ 2 307.0519 2.31
  343.0725 C18H16O5P+ 1 343.073 -1.43
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0239 474.9 34
  65.0391 4732.3 343
  77.0389 13779.1 999
  81.0332 1435.6 104
  93.0335 2060.3 149
  94.0395 291.7 21
  95.0494 556.6 40
  109.0283 8955.2 649
  110.0358 277 20
  111.0444 593.2 43
  115.0548 3705 268
  128.0614 256.3 18
  138.9939 292.1 21
  141.0096 2068.8 149
  141.0696 12379 897
  142.077 359.6 26
  151.0541 1059.5 76
  152.0618 5913.4 428
  153.0696 4914.2 356
  154.0745 247.7 17
  154.9883 807.7 58
  155.9976 2249.6 163
  159.0373 208.2 15
  168.0572 2084.2 151
  169.0641 2034.1 147
  170.0719 696 50
  175.0156 918.2 66
  184.0517 1430.1 103
  185.0589 328.8 23
  187.0741 234.7 17
  191.0124 253.6 18
  202.0771 1308.1 94
  203.0278 460.8 33
  215.0258 4985.4 361
  215.0872 549.4 39
  226.0783 1717.9 124
  227.0848 211.9 15
  228.0934 402.1 29
  231.0202 4093.4 296
  232.0267 506.3 36
  233.0359 533.9 38
  245.0933 227.8 16
  249.0304 1432.8 103
  250.0384 282 20
  251.0457 2385.1 172
  260.082 337 24
  267.0416 6374.1 462
  307.0526 277.1 20
  343.0725 2888.9 209
//