ACCESSION: MSBNK-Antwerp_Univ-AN119810
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1394
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 343.0726
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75812.89
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$SPLASH: splash10-0gdi-9800000000-bef0b0b96b41d4f8eb56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.56
  51.0234 C4H3+ 1 51.0229 8.62
  53.0388 C4H5+ 1 53.0386 3.49
  65.0388 C5H5+ 1 65.0386 2.75
  74.0147 C6H2+ 1 74.0151 -5.11
  77.0388 C6H5+ 1 77.0386 2.51
  81.0336 C5H5O+ 1 81.0335 1.83
  82.0412 C5H6O+ 1 82.0413 -1.34
  94.0399 C6H6O+ 1 94.0413 -15.05
  102.0465 C8H6+ 2 102.0464 1.27
  109.0277 C6H5O2+ 1 109.0284 -6.16
  110.0357 C6H6O2+ 1 110.0362 -4.39
  115.054 C9H7+ 2 115.0542 -2.08
  116.0571 C2H13O3P+ 1 116.0597 -22.17
  125.0386 C10H5+ 2 125.0386 0.58
  127.0527 C3H12O3P+ 2 127.0519 6.58
  128.0614 C10H8+ 2 128.0621 -5.16
  138.9923 C6H4O2P+ 1 138.9943 -14.79
  139.0537 C11H7+ 2 139.0542 -3.82
  140.0613 C11H8+ 2 140.0621 -5.36
  141.0688 C11H9+ 2 141.0699 -7.32
  150.0458 C12H6+ 2 150.0464 -4.31
  151.0538 C12H7+ 2 151.0542 -2.99
  152.0617 C12H8+ 2 152.0621 -2.13
  153.0662 C5H14O3P+ 2 153.0675 -8.25
  163.0541 C13H7+ 2 163.0542 -0.68
  168.0566 C12H8O+ 2 168.057 -2.17
  169.0642 C12H9O+ 2 169.0648 -3.54
  184.0499 C5H13O5P+ 2 184.0495 1.99
  202.0765 C9H15O3P+ 2 202.0753 5.62
  215.084 C10H16O3P+ 2 215.0832 4.05
  224.063 C18H8+ 3 224.0621 4.27
  226.0786 C18H10+ 3 226.0777 4.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.0151 388 22
  51.0234 5770.2 327
  53.0388 553.6 31
  65.0388 5509.8 313
  74.0147 225.8 12
  77.0388 17582 999
  81.0336 4100 232
  82.0412 389.5 22
  94.0399 341.2 19
  102.0465 253.5 14
  109.0277 2453.4 139
  110.0357 553.2 31
  115.054 10252 582
  116.0571 213.2 12
  125.0386 224.6 12
  127.0527 525.3 29
  128.0614 951.1 54
  138.9923 238.2 13
  139.0537 2410.6 136
  140.0613 1130.1 64
  141.0688 629.4 35
  150.0458 557.9 31
  151.0538 1002.5 56
  152.0617 7774.9 441
  153.0662 218.5 12
  163.0541 220.6 12
  168.0566 2290.2 130
  169.0642 317 18
  184.0499 802.6 45
  202.0765 396.1 22
  215.084 268.7 15
  224.063 206.2 11
  226.0786 237.2 13
//