MassBank Record: SM883101



 Triethylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM883101
RECORD_TITLE: Triethylphosphate; 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 8831

CH$NAME: Triethylphosphate CH$NAME: Triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H15O4P CH$EXACT_MASS: 182.07080 CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: CHEBI 45927 CH$LINK: PUBCHEM CID:6535 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6287
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 7.875 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0778 MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 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$SPLASH: splash10-0002-9500000000-7cb4e44b33adabcaf7bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.9734 H2O3P+ 1 80.9736 -2.06 81.9816 H3O3P+ 1 81.9814 2.37 98.9841 H4O4P+ 1 98.9842 -0.36 116.9947 H6O5P+ 1 116.9947 -0.72 127.0155 C2H8O4P+ 1 127.0155 -0.15 131.0102 CH8O5P+ 1 131.0104 -1.46 155.0467 C4H12O4P+ 1 155.0468 -0.43 183.0781 C6H16O4P+ 1 183.0781 0.17 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 80.9734 955969.8 1 81.9816 542119.2 1 98.9841 483893632 999 116.9947 1605324.2 3 127.0155 182958080 377 131.0102 878951.4 1 155.0467 73527152 151 183.0781 16294011 33 //