ACCESSION: MSBNK-UFZ-WANA0212213166PH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.07079559
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.632 min

MS$FOCUSED_ION: BASE_PEAK 327.0793
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32609668
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 3.11.2

PK$SPLASH: splash10-0ufr-4930000000-7e1f6ada82a7dad7ec0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.79
  77.0385 C6H5+ 1 77.0386 -1.2
  93.0334 C6H5O+ 1 93.0335 -0.81
  94.0413 C6H6O+ 1 94.0413 -0.32
  95.0491 C6H7O+ 1 95.0491 -0.33
  98.9843 H4O4P+ 1 98.9842 1.14
  138.9942 C6H4O2P+ 1 138.9943 -1.01
  141.0702 C11H9+ 1 141.0699 1.95
  151.0543 C12H7+ 1 151.0542 0.66
  152.062 C12H8+ 1 152.0621 -0.25
  153.0698 C12H9+ 1 153.0699 -0.36
  157.0047 C6H6O3P+ 1 157.0049 -1.24
  168.0569 C12H8O+ 1 168.057 -0.2
  169.0648 C12H9O+ 1 169.0648 -0.1
  170.0724 C12H10O+ 1 170.0726 -1.44
  171.0804 C12H11O+ 1 171.0804 -0.45
  175.0155 C6H8O4P+ 1 175.0155 -0.07
  187.0307 C11H8OP+ 1 187.0307 -0.35
  202.0775 C16H10+ 1 202.0777 -1.15
  215.0256 C12H8O2P+ 1 215.0256 -0.31
  226.0781 C18H10+ 1 226.0777 1.83
  227.0854 C18H11+ 1 227.0855 -0.59
  228.0933 C18H12+ 1 228.0934 -0.18
  233.0361 C12H10O3P+ 1 233.0362 -0.33
  251.0467 C12H12O4P+ 1 251.0468 -0.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0384 65626.9 13
  77.0385 3429034.5 727
  93.0334 85443.9 18
  94.0413 76555.3 16
  95.0491 1012997.9 214
  98.9843 32477 6
  138.9942 102921.2 21
  141.0702 73718.4 15
  151.0543 304922.8 64
  152.062 4711746 999
  153.0698 2034675.8 431
  157.0047 47527 10
  168.0569 1331908 282
  169.0648 185624.1 39
  170.0724 49119.5 10
  171.0804 44928.5 9
  175.0155 244629.4 51
  187.0307 216080.3 45
  202.0775 73848.3 15
  215.0256 1071314.1 227
  226.0781 28549.2 6
  227.0854 191769 40
  228.0933 685118.7 145
  233.0361 998255.8 211
  251.0467 860342.9 182
//