ACCESSION: MSBNK-BAFG-CSL23111014474
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl phosphate; LC-ESI-QTOF; MS2; 110 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$NAME: Bis(2-isopropylphenyl) phenyl phosphate
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₄H₂₇O₄P
CH$EXACT_MASS: 410.1647
CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C
CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3
CH$LINK: CAS 69500-29-4
CH$LINK: INCHIKEY RMNODSGCFHVNDC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 17.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 411.172
MS$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$SPLASH: splash10-0v00-9600000000-f6ad57926821dadba924
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0073 1.2 18
  38.0151 0.8 12
  39.023 8.9 136
  41.0384 2.7 41
  49.007 0.9 13
  50.0149 5.2 79
  51.0231 22.4 342
  62.0148 0.9 13
  63.0228 2.8 42
  65.0386 53.2 813
  77.0385 48.2 737
  78.0458 1.7 26
  79.0545 0.7 10
  89.0376 1.2 18
  91.0542 48 734
  92.0252 0.9 13
  95.0483 1 15
  101.0381 0.7 10
  102.0457 1.7 26
  103.0534 1.1 16
  105.0443 0.7 10
  115.0536 4.3 65
  125.0384 0.8 12
  126.046 4.3 65
  127.054 2.8 42
  128.0613 0.9 13
  139.0537 9.1 139
  140.0612 0.9 13
  141.0686 1 15
  150.0462 5.3 81
  151.054 19.6 299
  152.0621 65.3 999
  164.062 1.2 18
  165.0689 3 45
  168.0565 9.8 149
  176.0614 1 15
  178.0773 1.3 19
  179.0596 1.5 22
  200.0621 0.7 10
  201.0693 1.2 18
  202.0768 2.1 32
  224.0596 0.9 13
  225.0692 1.4 21
  226.0784 11 168
  227.0845 0.7 10
//