ACCESSION: MSBNK-BAFG-CSL23111014095
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 80 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$NAME: Tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS 78-32-0
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 15.924 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$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$SPLASH: splash10-014i-3900000000-35275cc03e766edd5a31
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.0221 17.4 41
  63.0218 7.3 17
  65.0381 134.3 321
  77.0377 27 64
  79.0533 7.3 17
  91.0538 89.6 214
  107.0483 9.6 22
  115.0536 17.3 41
  139.054 10.4 24
  141.0699 5.8 13
  152.062 20.2 48
  153.069 7.2 17
  163.0542 12 28
  164.0623 30.3 72
  165.0709 417.7 999
  166.0785 11.4 27
  177.0705 4.6 11
  178.0783 23.7 56
  179.0862 4.4 10
  181.0655 15.2 36
  194.0732 4.6 11
  195.0812 44.7 106
  196.0887 4.9 11
  226.0786 5 11
  239.0879 28 66
//