ACCESSION: MSBNK-Eawag-EQ00326609
RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3266
CH$NAME: Tris(2-chloropropyl) phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18Cl3O4P
CH$EXACT_MASS: 326.0008287
CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl
CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 6145-73-9
CH$LINK: PUBCHEM CID:22522
CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21123
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min
MS$FOCUSED_ION: BASE_PEAK 132.9579
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0002-9000000000-f0fb5af1880fcf409253
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9629 O2P+ 2 62.963 -1.86
  80.9736 H2O3P+ 2 80.9736 -0.67
  98.984 H4O4P+ 2 98.9842 -2.18
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  62.9629 328856.5 121
  80.9736 120679.2 44
  98.984 2708856.2 999
//
