ACCESSION: MSBNK-BAFG-CSL23111014464
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl 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$NAME: Bis(2-isopropylphenyl) phenyl phosphate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-0ufu-9700000000-c0633bd618ab95d009a0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0231 5.4 44
  41.0386 2.6 21
  50.0149 3.5 29
  51.023 17.9 148
  63.0229 1.8 14
  65.0386 41.2 342
  77.0388 78.7 654
  79.0538 1.4 11
  91.0543 99.2 825
  95.0488 1.7 14
  115.0542 4.1 34
  126.0465 1.8 14
  127.0533 4.1 34
  139.0532 4.2 34
  141.0696 1.3 10
  150.0464 4 33
  151.054 19.3 160
  152.0623 120.1 999
  153.0699 3 24
  165.0695 4.1 34
  168.0567 29.5 245
  175.0148 1.4 11
  178.0764 1.4 11
  179.0593 1.6 13
  187.0307 1.7 14
  202.078 3.7 30
  215.026 2.9 24
  226.0781 9 74
  227.0851 3.2 26
  228.0922 2.2 18
//