ACCESSION: MSBNK-CASMI_2016-SM880902
RECORD_TITLE: 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 8809

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: ClCC(CCl)OP(=O)(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 12.642 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.1081
MS$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$SPLASH: splash10-0002-9011000000-aae21bdd7383dbc6859c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.9997 C3H4Cl+ 2 74.9996 0.82
  98.9842 H4O4P+ 2 98.9842 0.18
  116.9947 CH6ClO4+ 1 116.9949 -1.9
  131.0106 C2H8ClO4+ 1 131.0106 0.23
  136.9998 C3H6O4P+ 2 136.9998 0.2
  158.074 C4H16ClN2P+ 1 158.0734 3.84
  172.9766 C4H7Cl2O3+ 2 172.9767 -0.21
  206.0235 C9H7N2O2P+ 1 206.024 -2.37
  208.9533 C3H8Cl2O4P+ 2 208.9532 0.41
  282.9455 C6H11Cl3O4P+ 2 282.9455 -0.16
  318.9224 C7H12Cl5O3+ 2 318.9224 0.05
  428.8917 C9H16Cl6O4P+ 1 428.8912 1.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  74.9997 417552.2 126
  98.9842 3299894.8 999
  116.9947 15765 4
  131.0106 17499.6 5
  136.9998 15477.5 4
  158.074 3531.6 1
  172.9766 7637.5 2
  206.0235 3864.6 1
  208.9533 602551.1 182
  282.9455 3669.6 1
  318.9224 616206.5 186
  428.8917 202213.1 61
//