ACCESSION: MSBNK-Athens_Univ-AU247703
RECORD_TITLE: Bis(2-ethylhexyl)phosphate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2477

CH$NAME: Bis(2-ethylhexyl)phosphate
CH$NAME: Bis(2-ethylhexyl) phosphate
CH$NAME: bis(2-ethylhexyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₅O₄P
CH$EXACT_MASS: 322.2272962
CH$SMILES: CCCCC(CC)COP(O)(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
CH$LINK: CAS 141-65-1
CH$LINK: PUBCHEM CID:9275
CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8918
CH$LINK: COMPTOX DTXSID1027134

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.776 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 369.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 323.2346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-15df13e2309269390a82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
149.0228 C8H5O3+ 1 149.0233 -3.41
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
149.0228 360 999
//