MassBank Record: SM881002



 Tris(1-chloro-2-propyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM881002
RECORD_TITLE: Tris(1-chloro-2-propyl)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 8810

CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloropropan-2-yl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H18Cl3O4P CH$EXACT_MASS: 326.00083 CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 98112-32-4 CH$LINK: PUBCHEM CID:26176 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24387
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.392 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1329 MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 MS$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: splash10-0002-9110000000-7b93488a264432dd594a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0153 C3H6Cl+ 2 77.0153 0.01 80.9735 H2O3P+ 2 80.9736 -1.78 98.9842 H4O4P+ 2 98.9842 -0.05 116.9947 CH6ClO4+ 1 116.9949 -2.16 131.0103 C2H8ClO4+ 1 131.0106 -1.99 139.0155 C3H8O4P+ 2 139.0155 -0.08 174.9922 C3H9ClO4P+ 2 174.9921 0.23 251.0002 C6H14Cl2O4P+ 2 251.0001 0.15 327.0083 C9H19Cl3O4P+ 1 327.0081 0.49 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 77.0153 451955.7 4 80.9735 258462.5 2 98.9842 104550232 999 116.9947 297422.4 2 131.0103 446653.6 4 139.0155 167971.9 1 174.9922 20160226 192 251.0002 14892229 142 327.0083 3043875.8 29 //