ACCESSION: MSBNK-Athens_Univ-AU246905
RECORD_TITLE: TDCPP; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2469

CH$NAME: TDCPP
CH$NAME: Tris(1,3-dichloro-2-propyl)phosphate
CH$NAME: tris(1,3-dichloropropan-2-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅Cl₆O₄P
CH$EXACT_MASS: 427.8839117
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.762 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 369.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 428.8912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-1be882052076620e9e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0696 C6H14ClO2+ 2 153.0677 12.69
  165.0687 C7H14ClO2+ 2 165.0677 6.24
  166.0766 C7H15ClO2+ 2 166.0755 6.42
  167.0817 C6H16O3P+ 2 167.0832 -8.72
  178.0763 C8H15ClO2+ 2 178.0755 4.17
  179.0845 C8H16ClO2+ 2 179.0833 6.71
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  153.0696 464 107
  165.0687 2964 685
  166.0766 4320 999
  167.0817 932 215
  178.0763 324 74
  179.0845 528 122
//