MassBank Record: SM879001



 Tris(2-chloroethyl)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: SM879001
RECORD_TITLE: Tris(2-chloroethyl)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 8790

CH$NAME: Tris(2-chloroethyl)phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H12Cl3O4P CH$EXACT_MASS: 283.95388 CH$SMILES: ClCCOP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: CHEBI 35037 CH$LINK: KEGG C14445 CH$LINK: PUBCHEM CID:8295 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7994
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 9.087 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.961 MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 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$SPLASH: splash10-03l1-9460000000-e5c5522e7d9f46c519b0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.64 62.9997 C2H4Cl+ 2 62.9996 1.69 80.9737 H2O3P+ 2 80.9736 0.58 98.9842 H4O4P+ 2 98.9842 -0.2 116.9503 ClH3O3P+ 2 116.9503 0.21 116.9947 CH6ClO4+ 1 116.9949 -1.84 124.9998 C2H6O4P+ 2 124.9998 -0.16 131.0105 C2H8ClO4+ 1 131.0106 -0.36 160.9764 C2H7ClO4P+ 2 160.9765 -0.35 186.9921 C4H9ClO4P+ 2 186.9921 -0.14 222.9688 C4H10Cl2O4P+ 2 222.9688 -0.25 248.9844 C6H12Cl2O4P+ 1 248.9845 -0.2 284.9612 C6H13Cl3O4P+ 1 284.9612 -0.01 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.0493 96679.7 1 62.9997 73760288 999 80.9737 232579 3 98.9842 61173524 828 116.9503 218248.2 2 116.9947 180813 2 124.9998 29336842 397 131.0105 80906.5 1 160.9764 33249798 450 186.9921 7076618.5 95 222.9688 37513632 508 248.9844 394194.2 5 284.9612 57804840 782 //