ACCESSION: MSBNK-BAFG-CSL23111012036
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
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: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.07 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0v00-1791000000-c0a2262a494a99aec88a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.023 1.7 19
  77.0385 41.6 470
  93.0322 1.3 14
  95.0492 3.8 42
  98.9837 1.2 13
  138.9949 2.2 24
  141.0704 1.5 16
  151.0548 11.1 125
  152.062 75.8 857
  153.07 46.1 521
  157.003 1.4 15
  168.057 28.4 321
  169.0665 2.1 23
  170.0741 1.5 16
  171.0819 3.9 44
  175.016 5.7 64
  187.0314 5.6 63
  202.0785 3.8 42
  215.0253 88.3 999
  216.0383 1.4 15
  226.0761 1.9 21
  227.0859 8 90
  228.0935 30.1 340
  229.0994 7.3 82
  233.0371 24.3 274
  244.0878 1.5 16
  251.0473 59.3 670
  291.0588 3.9 44
  309.0689 1.2 13
  327.0797 27.7 313
//