MassBank Record: SM883301



 Bis(2-ethylhexyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM883301
RECORD_TITLE: Bis(2-ethylhexyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8833

CH$NAME: Bis(2-ethylhexyl)phosphate CH$NAME: Bis(2-ethylhexyl) hydrogen phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H35O4P CH$EXACT_MASS: 322.22730 CH$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$LINK: CHEMSPIDER 8918
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.898 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.012 MS$FOCUSED_ION: PRECURSOR_M/Z 323.2346 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-9000000000-3e00be5695e93e7fd4cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.08 71.0856 C5H11+ 1 71.0855 0.97 98.9842 H4O4P+ 1 98.9842 0.11 113.1326 C8H17+ 1 113.1325 0.76 116.9948 H6O5P+ 1 116.9947 0.26 131.0103 CH8O5P+ 1 131.0104 -0.76 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 57.0701 592693.4 85 71.0856 890637.7 128 98.9842 6920039 999 113.1326 42428.6 6 116.9948 39000.1 5 131.0103 65117.8 9 //