ACCESSION: MSBNK-Eawag-EQ00379907
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-08i0-9800000000-2fdcd66df4a1dbfbc21a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.44
  52.0308 C4H4+ 1 52.0308 1.44
  63.0229 C5H3+ 1 63.0229 -0.12
  64.0307 C5H4+ 1 64.0308 -0.93
  64.9787 H2O2P+ 2 64.9787 -0.06
  65.0386 C5H5+ 1 65.0386 0.16
  74.0152 C6H2+ 1 74.0151 1.19
  78.9402 OPS+ 2 78.9402 -0.31
  92.0257 C6H4O+ 1 92.0257 0.02
  96.0029 C5H4S+ 1 96.0028 0.77
  96.9507 H2O2PS+ 2 96.9508 -0.5
  98.9844 CH4ClO3+ 1 98.9843 0.28
  100.0074 C5H5Cl+ 2 100.0074 -0.09
  108.0028 C6H4S+ 1 108.0028 -0.22
  109.0105 C6H5S+ 1 109.0106 -1.7
  114.9612 H4O3PS+ 2 114.9613 -1.51
  116.9335 C3H2Br+ 1 116.9334 0.88
  130.9488 C4H4Br+ 2 130.9491 -2.05
  158.9439 C5H4BrO+ 2 158.944 -0.84
  176.91 C4H3BrOP+ 2 176.9099 0.18
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 472012.1 162
  52.0308 343402.3 118
  63.0229 1097423.9 378
  64.0307 1335905.5 461
  64.9787 2893107 999
  65.0386 1124572.5 388
  74.0152 315987.9 109
  78.9402 1419501.2 490
  92.0257 987601.8 341
  96.0029 831528.9 287
  96.9507 2245957.8 775
  98.9844 517039.3 178
  100.0074 1716094 592
  108.0028 506830.7 175
  109.0105 1669178 576
  114.9612 2476811.8 855
  116.9335 342884.4 118
  130.9488 847713.4 292
  158.9439 2773589.5 957
  176.91 2132820.8 736
//
