ACCESSION: MSBNK-CASMI_2016-SM819401
RECORD_TITLE: Tris(1,3-dichlorisopropyl)phosphate (TDCPP); 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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8194
CH$NAME: Tris(1,3-dichlorisopropyl)phosphate (TDCPP)
CH$NAME: TDCPP
CH$NAME: Tris(1,3-dichloropropan-2-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H15Cl6O4P
CH$EXACT_MASS: 427.88391
CH$SMILES: O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
CH$LINK: CAS
13674-87-8
CH$LINK: PUBCHEM
CID:26177
CH$LINK: INCHIKEY
ASLWPAWFJZFCKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24388
CH$LINK: COMPTOX
DTXSID9026261
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$CHROMATOGRAPHY: RETENTION_TIME 12.553 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 428.8912
MS$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: splash10-0002-9011000000-2bba73b782606a6e5eff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.9997 C3H4Cl+ 2 74.9996 1.43
80.9737 CH2ClO2+ 2 80.9738 -0.85
98.9843 H4O4P+ 2 98.9842 0.88
116.9948 CH6ClO4+ 1 116.9949 -0.73
131.0105 C2H8ClO4+ 1 131.0106 -0.24
136.9998 C3H6O4P+ 2 136.9998 -0.02
172.9769 C4H7Cl2O3+ 2 172.9767 1.02
180.0809 C9H13N2P+ 1 180.0811 -1.24
208.9534 C4H8Cl3O3+ 2 208.9534 0.15
240.9797 C5H12Cl3O4+ 1 240.9796 0.37
318.9226 C7H12Cl5O3+ 2 318.9224 0.72
428.8919 C9H16Cl6O4P+ 1 428.8912 1.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
74.9997 947051.2 130
80.9737 11299.5 1
98.9843 7231364.5 999
116.9948 27775 3
131.0105 44846.6 6
136.9998 23385.5 3
172.9769 31791.7 4
180.0809 17709.9 2
208.9534 1452398.8 200
240.9797 16776.9 2
318.9226 1460056.5 201
428.8919 410103.4 56
//
