ACCESSION: MSBNK-BAFG-CSL23111014432
RECORD_TITLE: Tris(4-isopropylphenyl) phosphate; LC-ESI-QTOF; MS2; 60 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$NAME: Tris(4-isopropylphenyl) phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₇H₃₃O₄P
CH$EXACT_MASS: 452.2116
CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C
CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3
CH$LINK: CAS 2502-15-0
CH$LINK: INCHIKEY ANVREEJNGJMLOV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.874 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 453.2189
MS$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$SPLASH: splash10-0fb9-1379000000-864e63583036cb5a2308
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0382 0.9 11
  43.054 1.5 19
  77.0377 5 65
  91.0534 4.3 56
  151.052 1.2 15
  152.061 10.8 141
  153.069 14.9 194
  168.0553 2.1 27
  171.0788 1.7 22
  175.0136 1.1 14
  202.0751 0.9 11
  215.0252 23 300
  227.085 1.2 15
  228.0926 6.4 83
  229.0995 3.8 49
  233.0356 10.9 142
  251.0463 13.3 173
  327.0777 76.5 999
//