ACCESSION: MSBNK-Eawag-EQ01131806
RECORD_TITLE: Trichlorfon; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11318

CH$NAME: Trichlorfon
CH$NAME: 2,2,2-trichloro-1-dimethoxyphosphorylethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₈Cl₃O₄P
CH$EXACT_MASS: 255.9226
CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
CH$LINK: CAS 52-68-6
CH$LINK: CHEBI 6908
CH$LINK: KEGG C07971
CH$LINK: PUBCHEM CID:5853
CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5644

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283
AC$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 4.036 min

MS$FOCUSED_ION: BASE_PEAK 288.0486
MS$FOCUSED_ION: PRECURSOR_M/Z 256.9299
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 3.11.0.1

PK$SPLASH: splash10-004i-9400000000-4fa5bffe5d6ee155a66b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9994 CH4OP+ 2 62.9994 -0.63
  78.9943 CH4O2P+ 2 78.9943 0.06
  82.945 CHCl2+ 2 82.945 -0.02
  93.0099 C2H6O2P+ 2 93.01 -0.48
  96.9602 CH3ClOP+ 2 96.9605 -2.17
  109.0048 C2H6O3P+ 2 109.0049 -0.61
  127.0155 C2H8O4P+ 2 127.0155 0.03
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  62.9994 377216.3 92
  78.9943 4071638.8 999
  82.945 2267392.8 556
  93.0099 354113.5 86
  96.9602 67036.1 16
  109.0048 1032201.6 253
  127.0155 2613449.5 641
//