ACCESSION: MSBNK-Antwerp_Univ-AN118305
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; R=7000; [M+H]+
DATE: 2021.08.09
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 1183
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0708
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 115-86-6
CH$LINK: CHEBI 35033
CH$LINK: KEGG C14235
CH$LINK: PUBCHEM CID:8289
CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7988
CH$LINK: COMPTOX DTXSID1021952

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1392
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 349.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38000.25
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$SPLASH: splash10-0v00-3791000000-1dc0d2f6cfc30e86cb9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.33
  151.0553 C12H7+ 2 151.0542 6.8
  152.061 C12H8+ 2 152.0621 -6.9
  153.069 C12H9+ 2 153.0699 -5.46
  154.0744 C5H15O3P+ 2 154.0753 -6.02
  168.0572 C12H8O+ 2 168.057 1.65
  171.0783 C5H16O4P+ 2 171.0781 1.5
  215.0251 C12H8O2P+ 1 215.0256 -2.7
  216.0284 C12H9O2P+ 1 216.0335 -23.5
  227.0859 C18H11+ 2 227.0855 1.57
  228.0921 C18H12+ 1 228.0934 -5.52
  229.0991 C18H13+ 1 229.1012 -8.87
  233.0353 C12H10O3P+ 1 233.0362 -3.81
  251.0468 C12H12O4P+ 1 251.0468 0.2
  327.0771 C18H16O4P+ 1 327.0781 -3.06
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0389 5621.3 999
  151.0553 718.5 127
  152.061 4705.4 836
  153.069 3856.9 685
  154.0744 359.6 63
  168.0572 1103.3 196
  171.0783 517.3 91
  215.0251 5275.2 937
  216.0284 281.7 50
  227.0859 497.5 88
  228.0921 1479.3 262
  229.0991 388.8 69
  233.0353 2186 388
  251.0468 3369.1 598
  327.0771 2411.4 428
//