ACCESSION: MSBNK-Antwerp_Univ-AN119205
RECORD_TITLE: 3-Hydroxyphenyl diphenyl 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 1192
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 3-Hydroxyphenyl diphenyl phosphate
CH$NAME: 3-(Diphenoxyphosphinyloxy)phenol
CH$NAME: (3-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₅P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC(=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-8-7-13-18(14-15)23-24(20,21-16-9-3-1-4-10-16)22-17-11-5-2-6-12-17/h1-14,19H
CH$LINK: CAS 105937-68-6
CH$LINK: PUBCHEM CID:10925911
CH$LINK: INCHIKEY AWYVETCHVQGXMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9101156

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1465
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 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 92073.98
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$SPLASH: splash10-0gbc-4791000000-4b33b9fc08b2af81490a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.7
  65.0385 C5H5+ 1 65.0386 -1.53
  77.0387 C6H5+ 1 77.0386 1.56
  93.0337 C6H5O+ 1 93.0335 2.24
  94.0425 C6H6O+ 1 94.0413 12.14
  95.0488 C6H7O+ 1 95.0491 -3.33
  111.0416 C6H7O2+ 1 111.0441 -22.47
  115.0543 C9H7+ 2 115.0542 0.58
  139.0542 C11H7+ 2 139.0542 0.05
  140.0018 C6H5O2P+ 1 140.0022 -2.86
  141.0691 C11H9+ 2 141.0699 -5.23
  142.0718 C4H15O3P+ 1 142.0753 -24.62
  151.0538 C12H7+ 2 151.0542 -2.83
  152.0616 C12H8+ 2 152.0621 -2.7
  153.0692 C12H9+ 2 153.0699 -4.54
  155.9941 C6H5O3P+ 1 155.9971 -19.1
  168.0564 C12H8O+ 2 168.057 -3.52
  169.0644 C12H9O+ 2 169.0648 -2.08
  175.0144 C6H8O4P+ 2 175.0155 -6.09
  184.0519 C12H8O2+ 2 184.0519 0.26
  187.0277 C11H8OP+ 1 187.0307 -16.12
  187.0736 C5H16O5P+ 2 187.073 3.19
  202.0774 C16H10+ 2 202.0777 -1.37
  203.0263 C11H8O2P+ 1 203.0256 3.44
  203.0819 C9H16O3P+ 2 203.0832 -6.09
  215.0248 C12H8O2P+ 1 215.0256 -3.8
  215.0847 C17H11+ 2 215.0855 -3.66
  217.099 C17H13+ 1 217.1012 -9.81
  223.0172 C17H3O+ 2 223.0178 -2.86
  226.0767 C18H10+ 2 226.0777 -4.62
  227.0849 C18H11+ 2 227.0855 -2.94
  228.0919 C18H12+ 1 228.0934 -6.4
  231.0205 C12H8O3P+ 1 231.0206 -0.09
  232.0234 C12H9O3P+ 1 232.0284 -21.36
  233.0371 C12H10O3P+ 1 233.0362 3.67
  234.0401 C12H11O3P+ 1 234.044 -16.95
  249.0306 C12H10O4P+ 1 249.0311 -1.96
  250.0384 C12H11O4P+ 1 250.0389 -2.2
  251.0464 C12H12O4P+ 1 251.0468 -1.39
  252.0477 C15H8O4+ 1 252.0417 23.62
  267.0417 C12H12O5P+ 1 267.0417 0.22
  268.0423 C15H8O5+ 1 268.0366 21.35
  307.0536 C18H12O3P+ 2 307.0519 5.58
  343.0726 C18H16O5P+ 1 343.073 -1.04
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0228 382.9 39
  65.0385 8720.4 894
  77.0387 6308.7 647
  93.0337 1879.9 192
  94.0425 204.1 20
  95.0488 439.4 45
  111.0416 371.7 38
  115.0543 2164 221
  139.0542 299.9 30
  140.0018 246.5 25
  141.0691 9738.4 999
  142.0718 317.5 32
  151.0538 438.3 44
  152.0616 3119.8 320
  153.0692 2677.3 274
  155.9941 205.2 21
  168.0564 966.1 99
  169.0644 2780.9 285
  175.0144 989.5 101
  184.0519 805 82
  187.0277 256.1 26
  187.0736 720.5 73
  202.0774 1201.5 123
  203.0263 683.7 70
  203.0819 379.8 38
  215.0248 4012 411
  215.0847 281.9 28
  217.099 302.5 31
  223.0172 238.1 24
  226.0767 1098.7 112
  227.0849 577.8 59
  228.0919 470.7 48
  231.0205 6704 687
  232.0234 350.9 35
  233.0371 1344.4 137
  234.0401 243.8 25
  249.0306 1970.8 202
  250.0384 255.2 26
  251.0464 9415.1 965
  252.0477 280.1 28
  267.0417 3322.1 340
  268.0423 391.8 40
  307.0536 228.2 23
  343.0726 5888.3 604
//