ACCESSION: MSBNK-BAFG-CSL23111014460
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl phosphate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uxr-9400000000-ab8df0834fa5504fcb52
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0072 1.9 29
  38.0149 1.3 20
  39.0231 15.5 244
  41.0387 3 47
  49.0073 1.1 17
  50.0149 5.7 89
  51.0231 34.1 537
  61.0074 0.8 12
  62.0149 1.4 22
  63.0226 3.5 55
  65.0385 63.4 999
  74.0142 0.7 11
  77.0384 43.1 679
  78.0454 2.2 34
  89.0377 1.2 18
  91.0539 40.8 642
  92.0255 0.9 14
  102.0452 1.8 28
  103.0542 0.8 12
  115.0531 4.6 72
  125.0373 1.6 25
  126.0453 7.5 118
  127.0535 2.2 34
  128.0609 1.1 17
  139.0532 10.9 171
  140.0618 1.1 17
  150.0457 8.1 127
  151.0537 21.3 335
  152.062 47.5 748
  163.0534 1.1 17
  164.0616 1.3 20
  165.0697 2.2 34
  168.056 5.4 85
  176.0612 0.8 12
  178.0769 1.4 22
  179.0608 1.6 25
  200.0621 0.9 14
  201.0709 1 15
  202.0784 1.3 20
  224.0622 1.3 20
  225.0687 1.2 18
  226.0772 7.6 119
//