ACCESSION: MSBNK-BAFG-CSL23111014469
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl phosphate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ufu-9810000000-f8e922135d9a3cdb0da6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0228 3.1 18
  41.0384 2.1 12
  50.0148 2.4 14
  51.0229 11.9 71
  65.0385 34.1 205
  77.0387 105.5 636
  91.0542 138.8 837
  95.0486 4.2 25
  105.0444 1.8 10
  115.0533 3.7 22
  127.0539 4.9 29
  138.994 1.8 10
  139.0536 1.9 11
  141.069 1.8 10
  150.0455 2.2 13
  151.0537 21.7 130
  152.0623 165.5 999
  153.0693 10.3 62
  165.0695 3.5 21
  168.0568 56.5 341
  175.0146 4.9 29
  187.0295 4.3 25
  202.0776 4.2 25
  215.0258 15.4 92
  226.0774 8.5 51
  227.0837 6.6 39
  228.0934 8.3 50
  251.0459 2.8 16
//