ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID5021411

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 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
//