ACCESSION: MSBNK-Eawag-EQ00379902
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0udi-0009000000-253bf5ed92367a589fe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9611 H4O3PS+ 2 114.9613 -2.38
  187.9686 C6H5O3PS+ 2 187.9692 -2.71
  206.9206 C6H5BrClO+ 2 206.9207 -0.34
  222.8975 C5H5BrOPS+ 2 222.8977 -0.87
  302.8639 C6H6BrClO3PS+ 1 302.8642 -0.97
  330.8949 C8H10BrClO3PS+ 1 330.8955 -1.57
  344.911 C9H12BrClO3PS+ 1 344.9111 -0.33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  114.9611 655161.5 11
  187.9686 584868.9 10
  206.9206 830684.6 15
  222.8975 891420.6 16
  302.8639 55253360 999
  330.8949 1448578.9 26
  344.911 5964605.5 107
//
