ACCESSION: MSBNK-BAFG-CSL23111014437
RECORD_TITLE: Tris(4-isopropylphenyl) phosphate; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0v00-4892000000-fba2c86b5db305940136
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.0381 1.1 73
  43.0538 1.6 107
  65.0382 0.6 40
  77.0376 7.5 502
  91.0534 5.3 355
  95.0486 0.9 60
  103.0535 0.5 33
  115.0537 0.5 33
  151.0529 1.7 113
  152.0607 13.7 918
  153.0689 9 603
  165.069 0.8 53
  168.056 4.2 281
  171.0787 0.5 33
  175.014 0.8 53
  202.0755 0.5 33
  215.0251 14.9 999
  227.084 1.1 73
  228.0928 4 268
  229.0988 1.8 120
  233.035 3.6 241
  251.0465 9.6 643
  327.0791 9.5 636
//
