ACCESSION: MSBNK-Eawag-EQ00379906
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-004i-2900000000-7b57edc4920a6776f54c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.66
  64.9785 H2O2P+ 1 64.9787 -2.64
  78.9401 OPS+ 2 78.9402 -0.89
  96.0028 C5H4S+ 1 96.0028 -0.03
  96.9507 H2O2PS+ 2 96.9508 -0.74
  98.9844 CH4ClO3+ 1 98.9843 0.67
  100.0076 C5H5Cl+ 2 100.0074 1.36
  109.0106 C6H5S+ 1 109.0106 -0.72
  114.9612 H4O3PS+ 2 114.9613 -0.85
  128.0022 C5H5O2P+ 2 128.0022 0.16
  143.9794 C5H5OPS+ 2 143.9793 0.31
  158.9438 C5H4BrO+ 2 158.944 -1.12
  174.921 C5H4BrS+ 1 174.9212 -0.83
  176.9102 C4H3BrOP+ 2 176.9099 1.47
  185.913 C6H3BrS+ 1 185.9133 -1.78
  186.939 C6H4BrO2+ 1 186.9389 0.65
  204.9044 C5H3BrO2P+ 2 204.9049 -2.46
  205.9126 C6H4BrClO+ 2 205.9129 -1.04
  220.8819 C5H3BrOPS+ 2 220.882 -0.33
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.9454 354173.8 29
  64.9785 815490.8 66
  78.9401 654164.4 53
  96.0028 385205 31
  96.9507 4412953 361
  98.9844 509810 41
  100.0076 482151.9 39
  109.0106 570538.4 46
  114.9612 4454679.5 365
  128.0022 12186755 999
  143.9794 5723538 469
  158.9438 4174032 342
  174.921 403051.1 33
  176.9102 1684069.6 138
  185.913 271455.6 22
  186.939 1801743.6 147
  204.9044 654836 53
  205.9126 721457.9 59
  220.8819 891546.7 73
//
