MassBank Record: MSBNK-BAFG-CSL23111012123
ACCESSION: MSBNK-BAFG-CSL23111012123
RECORD_TITLE: 2-Ethylhexyl diphenyl 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$NAME: 2-Ethylhexyl diphenyl phosphate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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: splash10-0fb9-9700000000-c149d80b35d56850743d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
43.0549 0.8 13
50.0157 1.4 24
51.0234 8.8 151
57.0714 0.8 13
77.0397 58.2 999
95.0501 3.5 60
127.0549 1.4 24
138.9965 0.7 12
139.0562 0.7 12
150.0479 1.2 20
151.0559 6.9 118
152.0632 37.3 640
153.0656 0.7 12
157.0083 1.1 18
168.0579 8.6 147
175.0184 2.2 37
187.0348 0.9 15
215.0273 1.6 27
//