ACCESSION: MSBNK-Eawag-EQ00379904
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 60%; 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 3799
CH$NAME: Profenofos
CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H15BrClO3PS
CH$EXACT_MASS: 371.9351418
CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl
CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
CH$LINK: CAS 41198-08-7
CH$LINK: CHEBI 38845
CH$LINK: KEGG C18404
CH$LINK: PUBCHEM CID:38779
CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35529
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401
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 13.098 min
MS$FOCUSED_ION: BASE_PEAK 374.9398
MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424
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$SPLASH: splash10-020d-1931000000-a2f5f952601b8d5820e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 2 96.9508 -0.26
  98.9842 CH4ClO3+ 1 98.9843 -1.49
  114.9612 H4O3PS+ 2 114.9613 -0.92
  128.0022 C5H5O2P+ 2 128.0022 0.64
  143.9793 C5H5OPS+ 2 143.9793 0.1
  158.9443 C5H4BrO+ 1 158.944 1.76
  158.967 C6H4ClOS+ 2 158.9666 2.89
  186.9387 C6H4BrO2+ 2 186.9389 -0.98
  187.9691 C6H5O3PS+ 2 187.9692 -0.03
  205.9126 C6H4BrClO+ 2 205.9129 -1.27
  205.9353 C6H4ClO2PS+ 2 205.9353 -0.06
  206.9207 C6H5BrClO+ 2 206.9207 -0.04
  220.8819 C5H3BrOPS+ 2 220.882 -0.46
  222.898 C6H5BrClS+ 2 222.8978 0.6
  222.9375 C6H5ClO3PS+ 1 222.938 -2.1
  250.9102 C7H5BrClO3+ 1 250.9105 -1.37
  268.8762 C6H4BrClO3P+ 1 268.8764 -0.74
  302.8637 C6H6BrClO3PS+ 1 302.8642 -1.57
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  96.9507 4905674 548
  98.9842 304064.4 34
  114.9612 5212042 582
  128.0022 8932107 999
  143.9793 8091006.5 904
  158.9443 459622.9 51
  158.967 343578.7 38
  186.9387 4547509.5 508
  187.9691 1422091.9 159
  205.9126 380047.5 42
  205.9353 912079.2 102
  206.9207 2269043.8 253
  220.8819 4060685.5 454
  222.898 1399349.4 156
  222.9375 704193.1 78
  250.9102 451552.2 50
  268.8762 849784.9 95
  302.8637 3652768.5 408
//
