ACCESSION: MSBNK-Eawag-EQ00379909
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-03di-9000000000-b6c7399a10e6b1e09aa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.08
  51.023 C4H3+ 1 51.0229 0.52
  52.0307 C4H4+ 1 52.0308 -0.69
  63.0229 C5H3+ 1 63.0229 -0.3
  64.0307 C5H4+ 1 64.0308 -0.57
  64.9787 H2O2P+ 2 64.9787 -0.18
  65.0386 C5H5+ 1 65.0386 -0.31
  68.9793 C3HS+ 1 68.9793 0.02
  72.9839 C3H2Cl+ 2 72.984 -0.09
  74.0151 C6H2+ 1 74.0151 0.05
  75.0229 C6H3+ 1 75.0229 -0.32
  78.9403 OPS+ 2 78.9402 0.75
  96.9506 H2O2PS+ 2 96.9508 -1.21
  100.0076 C5H5Cl+ 2 100.0074 1.36
  106.9953 C6H3S+ 1 106.995 3.07
  109.0109 C6H5S+ 1 109.0106 2.57
  116.9332 C3H2Br+ 1 116.9334 -1.92
  126.8946 CHBrCl+ 2 126.8945 0.84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 509817.8 89
  51.023 821246 144
  52.0307 341207 60
  63.0229 5663956 999
  64.0307 1199929.6 211
  64.9787 2933214.2 517
  65.0386 1936168.4 341
  68.9793 708064.7 124
  72.9839 673572 118
  74.0151 2092269.2 369
  75.0229 2100573 370
  78.9403 980842.9 172
  96.9506 286050.8 50
  100.0076 474305.4 83
  106.9953 383498.5 67
  109.0109 245645.3 43
  116.9332 432990.6 76
  126.8946 343549.5 60
//
