ACCESSION: MSBNK-BAFG-CSL23111014435
RECORD_TITLE: Tris(4-isopropylphenyl) phosphate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0v00-5910000000-2ea90faacc89f25002c3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0224 0.4 29
  41.038 0.7 52
  43.054 0.9 67
  51.0224 1.1 82
  65.0378 1.5 111
  77.0379 7.9 588
  91.0531 4.1 305
  95.0491 0.4 29
  103.053 0.6 44
  115.0537 1.1 82
  127.055 0.4 29
  150.0459 0.7 52
  151.0534 2.3 171
  152.0616 13.4 999
  153.0687 1.3 96
  165.0683 1.1 82
  168.0566 5.1 380
  175.0151 0.5 37
  187.0287 0.8 59
  215.0249 2.9 216
  227.0853 0.8 59
  228.0936 1.5 111
//