ACCESSION: MSBNK-UFZ-UF417502
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4175

CH$NAME: Triphenylphosphate
CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0708
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.251 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0ufr-3910000000-bd278e47484166952549
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.98
  93.0339 C6H5O+ 1 93.0335 4.5
  95.0495 C6H7O+ 1 95.0491 3.79
  98.9845 H4O4P+ 1 98.9842 3.69
  105.0451 C6H5N2+ 1 105.0447 3.56
  121.0286 C7H5O2+ 1 121.0284 1.41
  138.9949 C6H4O2P+ 1 138.9943 4.09
  141.0705 C11H9+ 1 141.0699 4.11
  151.0549 C12H7+ 1 151.0542 4.19
  152.0626 C12H8+ 1 152.0621 3.62
  153.0703 C12H9+ 1 153.0699 2.46
  157.0056 C6H6O3P+ 1 157.0049 4.47
  168.0576 C12H8O+ 1 168.057 3.87
  169.0653 C12H9O+ 1 169.0648 3.18
  170.0733 C12H10O+ 1 170.0726 4.31
  175.0162 C6H8O4P+ 1 175.0155 4.06
  179.0611 C12H7N2+ 1 179.0604 4.07
  187.0315 C11H8OP+ 1 187.0307 4.13
  202.0786 C16H10+ 1 202.0777 4.52
  215.0265 C12H8O2P+ 1 215.0256 3.87
  226.0787 C18H10+ 1 226.0777 4.28
  227.0866 C18H11+ 1 227.0855 4.52
  228.0943 C18H12+ 1 228.0934 4.28
  233.0372 C12H10O3P+ 1 233.0362 4.05
  251.048 C12H12O4P+ 1 251.0468 4.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0388 656489.2 634
  93.0339 3517.1 3
  95.0495 117284.1 113
  98.9845 3031.6 2
  105.0451 251933.2 243
  121.0286 2646.6 2
  138.9949 24417.8 23
  141.0705 21354.2 20
  151.0549 75537.2 72
  152.0626 1033854.4 999
  153.0703 159072.6 153
  157.0056 7273.9 7
  168.0576 341769.3 330
  169.0653 32948.9 31
  170.0733 8986.7 8
  175.0162 55628.2 53
  179.0611 56196.6 54
  187.0315 45398.1 43
  202.0786 27569.6 26
  215.0265 113683.9 109
  226.0787 25344.2 24
  227.0866 57375.4 55
  228.0943 92931.8 89
  233.0372 61688.4 59
  251.048 34030 32
//