ACCESSION: MSBNK-BAFG-CSL23111014035
RECORD_TITLE: Tris(1,3-dichloro-2-propyl) phosphate; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tris(1,3-dichloro-2-propyl) phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₉H₁₅Cl₆O₄P
CH$EXACT_MASS: 427.8839
CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
CH$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: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.309 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 428.8912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-066r-2079300000-6311285fb75b81765ab1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  74.9988 1.1 11
  80.9731 1 10
  98.9837 27.1 288
  110.9757 1.1 11
  172.9759 1.8 19
  208.9539 79.7 849
  318.924 93.7 999
  428.8933 32.4 345
//