ACCESSION: MSBNK-UFZ-UF417503
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-00o0-0190000000-aeae4076526b8ef72045
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0708 C7H12NP+ 1 141.0702 4.5
  152.0628 C12H8+ 1 152.0621 4.92
  153.0706 C12H9+ 1 153.0699 4.75
  179.0615 C10H12OP+ 1 179.062 -2.69
  181.0773 C10H14OP+ 1 181.0777 -2.13
  202.0787 C16H10+ 1 202.0777 4.75
  203.0868 C12H14NP+ 1 203.0858 4.76
  215.0267 C12H8O2P+ 1 215.0256 4.94
  227.0868 C14H14NP+ 1 227.0858 4.22
  228.0944 C18H12+ 1 228.0934 4.75
  229.1023 C18H13+ 1 229.1012 4.84
  233.0373 C12H10O3P+ 1 233.0362 4.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  141.0708 3244.3 3
  152.0628 150972 148
  153.0706 258706.3 254
  179.0615 6324.9 6
  181.0773 5062.7 4
  202.0787 20876.1 20
  203.0868 4972.6 4
  215.0267 1013482 995
  227.0868 52223 51
  228.0944 327502.2 321
  229.1023 332751.5 326
  233.0373 1016998.4 999
//