ACCESSION: MSBNK-Antwerp_Univ-AN118513
RECORD_TITLE: 2-Ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M+Na]+
DATE: 2021.09.04
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1185
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-Ethylhexyl diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
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: KEGG D05224
CH$LINK: PUBCHEM CID:14716
CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14040
CH$LINK: COMPTOX DTXSID1025300

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1246
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 385.155
MS$FOCUSED_ION: PRECURSOR_M/Z 385.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 419246.97
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-0079-0079000000-5ae069b77b3ddae36363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  273.0283 C12H11NaO4P+ 3 273.0287 -1.5
  274.0317 C12H12NaO4P+ 2 274.0365 -17.75
  385.1536 C20H27NaO4P+ 1 385.1539 -0.82
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  273.0283 163653.5 787
  274.0317 13084.9 62
  385.1536 207634.1 999
//