ACCESSION: MSBNK-BAFG-CSL23111014490
RECORD_TITLE: 2-Isopropylphenyl diphenyl phosphate; LC-ESI-QTOF; MS2; 140 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$NAME: 2-Isopropylphenyl diphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3
CH$LINK: CAS 64532-94-1
CH$LINK: INCHIKEY JJXNVYMIYBNZQX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 15.788 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$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$SPLASH: splash10-0udi-9300000000-1412599e007a7b185fc1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0225 1.9 499
  50.0148 2.2 578
  51.0225 3.8 999
  63.0217 0.6 157
  65.0382 1.6 420
  74.0147 0.6 157
  75.022 0.4 105
  76.0306 0.6 157
  77.0381 1.5 394
  91.0527 0.6 157
  102.0461 0.4 105
  115.0546 0.4 105
  126.0447 0.8 210
  139.0519 0.6 157
  149.035 0.4 105
  150.0451 1.6 420
  151.0527 1.1 289
  224.0649 0.4 105
//