ACCESSION: MSBNK-BAFG-CSL23111012132
RECORD_TITLE: 2-Ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fb9-6920000000-322fe1f0d93c1b33b55a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.0553 0.5 11
  51.0237 2.1 49
  57.0715 0.8 18
  77.0399 42.2 999
  95.0506 7 165
  127.0538 0.7 16
  129.0121 0.5 11
  138.9967 0.8 18
  151.0559 5.4 127
  152.0638 27.9 660
  153.0716 10.9 258
  157.0065 2.1 49
  168.0594 6.4 151
  171.0865 0.5 11
  175.0168 13.1 310
  187.0298 0.6 14
  187.038 0.6 14
  215.0282 11.7 276
  233.0375 3 71
  251.046 8.4 198
//