ACCESSION: MSBNK-BAFG-CSL23111012121
RECORD_TITLE: 2-Ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-9600000000-a1ff0413245329959b68
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0551 0.4 10
  50.0158 1.2 31
  51.0242 7.8 203
  57.0713 0.6 15
  71.0878 0.5 13
  77.0398 38.3 999
  95.0501 1.5 39
  126.0468 0.7 18
  127.0544 1.6 41
  139.0553 1 26
  150.047 2 52
  151.055 4 104
  152.0632 22.7 592
  168.0577 4.3 112
  187.0326 0.5 13
//