ACCESSION: MSBNK-BAFG-CSL23111012125
RECORD_TITLE: 2-Ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; 50 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$NAME: 2-Ethylhexyl diphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₀H₂₇O₄P
CH$EXACT_MASS: 362.1647
CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
CH$LINK: CAS 1241-94-7
CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 16.989 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 363.172
MS$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$SPLASH: splash10-0ufr-4890000000-b4d608c74506a180ff2f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0238 1.7 17
  57.0711 1 10
  71.0862 1.1 11
  77.0397 67.2 690
  95.0505 17.2 176
  129.0105 1.4 14
  138.9937 1.2 12
  151.0549 5.9 60
  152.0636 45.2 464
  153.0715 45.7 469
  157.0046 6.9 70
  168.0584 5.7 58
  171.0805 1.3 13
  175.0166 28.6 293
  187.0331 1 10
  215.0268 39.8 409
  233.0365 21.8 224
  251.0484 97.2 999
//