ACCESSION: MSBNK-ACES_SU-AS000086
RECORD_TITLE: Bis(1,3-dichloro-2-propyl) phosphate; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Bis(1,3-dichloro-2-propyl) phosphate
CH$NAME: Bis(1,3-dichloropropan-2-yl) hydrogen phosphate
CH$COMPOUND_CLASS: Organophosphorus compound; Dialkyl phosphate
CH$FORMULA: C₆H₁₁Cl₄O₄P
CH$EXACT_MASS: 317.9149
CH$SMILES: O=P(O)(OC(CCl)CCl)OC(CCl)CCl
CH$IUPAC: InChI=1S/C6H11Cl4O4P/c7-1-5(2-8)13-15(11,12)14-6(3-9)4-10/h5-6H,1-4H2,(H,11,12)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.008200
AC$CHROMATOGRAPHY: UOA_RTI 465.0400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 98.98439
MS$FOCUSED_ION: PRECURSOR_M/Z 318.9220
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-9020000000-f71a66faae41a36cb157
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  75.00015 343418 132
  98.98375 2589587 999
  116.99496 218866 84
  131.00945 16779 6
  131.01126 18102 7
  208.95392 701600 271
  213.69345 32594 13
  226.96457 28104 11
  318.92227 104450 40
//