ACCESSION: MSBNK-UFZ-UF417504
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0ge9-0190000000-55ff5cedd714fa49dcb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0495 C6H7O+ 1 95.0491 4.27
  98.9843 H4O4P+ 1 98.9842 1.45
  141.0707 C7H12NP+ 1 141.0702 3.53
  151.0549 C12H7+ 1 151.0542 4.7
  152.0627 C12H8+ 1 152.0621 4.02
  153.0705 C12H9+ 1 153.0699 4.05
  168.0576 C12H8O+ 1 168.057 3.87
  169.0654 C12H9O+ 1 169.0648 3.72
  170.0732 C12H10O+ 1 170.0726 3.41
  171.0812 C12H11O+ 1 171.0804 4.52
  175.0163 C6H8O4P+ 1 175.0155 4.5
  179.0612 C10H12OP+ 1 179.062 -4.74
  181.0769 C10H14OP+ 1 181.0777 -4.24
  203.0868 C12H14NP+ 1 203.0858 4.68
  215.0266 C12H8O2P+ 1 215.0256 4.23
  227.0867 C14H14NP+ 1 227.0858 3.69
  228.0943 C18H12+ 1 228.0934 4.08
  229.1022 C18H13+ 1 229.1012 4.58
  233.0371 C12H10O3P+ 1 233.0362 3.79
  251.0479 C12H12O4P+ 1 251.0468 4.37
  291.0583 C18H12O2P+ 1 291.0569 4.76
  309.069 C18H14O3P+ 1 309.0675 4.82
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  95.0495 1809.2 1
  98.9843 2098.7 1
  141.0707 1390.4 1
  151.0549 12903.9 11
  152.0627 165802.2 153
  153.0705 284294.9 262
  168.0576 29912.2 27
  169.0654 7965.7 7
  170.0732 3753.2 3
  171.0812 102161 94
  175.0163 37329.3 34
  179.0612 5059.1 4
  181.0769 3796.3 3
  203.0868 6045.6 5
  215.0266 1080300.8 999
  227.0867 48783.8 45
  228.0943 330281 305
  229.1022 329398.1 304
  233.0371 1023211 946
  251.0479 343464.9 317
  291.0583 120298.8 111
  309.069 130264.9 120
//