ACCESSION: MSBNK-Eawag-EQ00379905
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004l-1910000000-5e0bc54c07af1ea22e3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 0.88
  64.9788 H2O2P+ 2 64.9787 2.05
  78.94 OPS+ 2 78.9402 -2.05
  96.9507 H2O2PS+ 2 96.9508 -0.89
  114.9612 H4O3PS+ 2 114.9613 -1.11
  128.0022 C5H5O2P+ 2 128.0022 0.04
  143.9793 C5H5OPS+ 2 143.9793 -0.22
  158.9441 C5H4BrO+ 1 158.944 0.7
  174.9207 C5H4BrS+ 1 174.9212 -2.84
  186.9387 C6H4BrO2+ 2 186.9389 -1.39
  187.9692 C6H5O3PS+ 2 187.9692 0.22
  202.9163 C6H4BrOS+ 1 202.9161 1.14
  204.9046 C5H3BrO2P+ 2 204.9049 -1.34
  205.9356 C6H4ClO2PS+ 2 205.9353 1.72
  220.882 C5H3BrOPS+ 2 220.882 -0.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.9453 305248.3 23
  64.9788 303421.6 22
  78.94 242987.8 18
  96.9507 5571788.5 419
  114.9612 5533615 417
  128.0022 13256532 999
  143.9793 9021971 679
  158.9441 2526043.5 190
  174.9207 250380.1 18
  186.9387 4418040 332
  187.9692 1213346.9 91
  202.9163 435642.7 32
  204.9046 1559548.2 117
  205.9356 808883.5 60
  220.882 2721390.8 205
//
