ACCESSION: MSBNK-Eawag-EQ00379903
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0udi-1449000000-11e0ccfd9f95176d8538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 2 96.9508 -1.13
  114.9611 H4O3PS+ 2 114.9613 -1.71
  128.0021 C5H5O2P+ 2 128.0022 -0.2
  143.9793 C5H5OPS+ 2 143.9793 -0.01
  186.9386 C6H4BrO2+ 2 186.9389 -1.88
  187.9687 C6H5O3PS+ 2 187.9692 -2.54
  205.935 C6H4ClO2PS+ 2 205.9353 -1.46
  220.882 C5H3BrOPS+ 2 220.882 -0.26
  222.8975 C5H5BrOPS+ 2 222.8977 -0.8
  222.9372 C6H5ClO3PS+ 1 222.938 -3.67
  223.9457 C6H6ClO3PS+ 2 223.9458 -0.62
  266.8873 C6H5BrO3PS+ 2 266.8875 -0.67
  268.8761 C6H4BrClO3P+ 1 268.8764 -1.31
  284.8535 C6H4BrClO2PS+ 1 284.8536 -0.48
  302.8638 C6H6BrClO3PS+ 1 302.8642 -1.07
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  96.9507 3187393 144
  114.9611 3134043.8 141
  128.0021 1896289.5 85
  143.9793 3909267.8 176
  186.9386 1016507.6 45
  187.9687 1901859.1 86
  205.935 466915.1 21
  220.882 2661826.5 120
  222.8975 4195413 189
  222.9372 723872.4 32
  223.9457 776978.2 35
  266.8873 703274 31
  268.8761 1096202.8 49
  284.8535 1488373.9 67
  302.8638 22089230 999
//
