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MassBank Record: MSBNK-Antwerp_Univ-AN119206

3-Hydroxyphenyl diphenyl phosphate ; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN119206
RECORD_TITLE: 3-Hydroxyphenyl diphenyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1270
AC$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 87437.68
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$SPLASH: splash10-0gdl-7970000000-ae5f6e3ad69b8769bc3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0241 C4H3+ 1 51.0229 22.5
  65.0387 C5H5+ 1 65.0386 1.13
  77.0385 C6H5+ 1 77.0386 -0.56
  81.0337 C5H5O+ 1 81.0335 2.87
  92.0257 C6H4O+ 1 92.0257 0.62
  93.0332 C6H5O+ 1 93.0335 -2.99
  95.0485 C6H7O+ 1 95.0491 -6.66
  109.0278 C6H5O2+ 1 109.0284 -5.14
  111.0445 C6H7O2+ 1 111.0441 3.84
  115.0542 C9H7+ 2 115.0542 0.06
  128.0623 C10H8+ 2 128.0621 2.09
  139.0535 C11H7+ 2 139.0542 -5.43
  141.0695 C11H9+ 2 141.0699 -2.83
  142.0729 C4H15O3P+ 1 142.0753 -17.02
  151.0536 C12H7+ 2 151.0542 -4.3
  152.062 C12H8+ 2 152.0621 -0.07
  153.0692 C12H9+ 2 153.0699 -4.35
  155.9958 C6H5O3P+ 2 155.9971 -7.98
  167.0473 C5H12O4P+ 2 167.0468 3.11
  168.0562 C12H8O+ 2 168.057 -4.58
  169.0644 C12H9O+ 2 169.0648 -2.25
  170.0718 C12H10O+ 2 170.0726 -4.65
  175.0181 C13H3O+ 2 175.0178 1.67
  184.0511 C12H8O2+ 2 184.0519 -4.09
  187.0738 C5H16O5P+ 2 187.073 4.33
  202.0772 C16H10+ 2 202.0777 -2.35
  203.0254 C11H8O2P+ 1 203.0256 -1.26
  203.0816 C9H16O3P+ 2 203.0832 -7.58
  215.0256 C12H8O2P+ 1 215.0256 -0.23
  215.0847 C17H11+ 2 215.0855 -3.83
  216.031 C12H9O2P+ 1 216.0335 -11.5
  217.102 C17H13+ 1 217.1012 3.72
  226.078 C18H10+ 3 226.0777 1.13
  227.0823 C11H16O3P+ 2 227.0832 -3.84
  231.0203 C12H8O3P+ 1 231.0206 -1.01
  232.0267 C12H9O3P+ 1 232.0284 -7.37
  233.0349 C12H10O3P+ 1 233.0362 -5.8
  244.0842 C18H12O+ 1 244.0883 -16.55
  249.0316 C12H10O4P+ 1 249.0311 1.77
  251.0464 C12H12O4P+ 1 251.0468 -1.67
  252.0511 C12H13O4P+ 1 252.0546 -13.97
  267.041 C12H12O5P+ 1 267.0417 -2.4
  268.0474 C12H13O5P+ 1 268.0495 -7.92
  343.0722 C18H16O5P+ 1 343.073 -2.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0241 334.2 32
  65.0387 9617.6 943
  77.0385 10183.4 999
  81.0337 349.2 34
  92.0257 460.6 45
  93.0332 3154.3 309
  95.0485 871.8 85
  109.0278 287 28
  111.0445 657.5 64
  115.0542 3247.4 318
  128.0623 242.4 23
  139.0535 208.5 20
  141.0695 9024.5 885
  142.0729 375 36
  151.0536 722.6 70
  152.062 3358.2 329
  153.0692 3801.2 372
  155.9958 348.4 34
  167.0473 349 34
  168.0562 2013.7 197
  169.0644 1648.8 161
  170.0718 254.2 24
  175.0181 739.2 72
  184.0511 1618.2 158
  187.0738 471.8 46
  202.0772 671.4 65
  203.0254 1473.2 144
  203.0816 212.5 20
  215.0256 2383.5 233
  215.0847 644.8 63
  216.031 314.7 30
  217.102 580.6 56
  226.078 518.8 50
  227.0823 285.8 28
  231.0203 5510.7 540
  232.0267 252.7 24
  233.0349 558.8 54
  244.0842 237.3 23
  249.0316 1167 114
  251.0464 6584.7 645
  252.0511 411.2 40
  267.041 1778 174
  268.0474 323.2 31
  343.0722 1116.1 109
//

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