ACCESSION: MSBNK-Eawag-EQ00379908
RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-03di-9200000000-94eaf2ea88c8bb1ed752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.32
  51.0228 C4H3+ 1 51.0229 -2.02
  52.0308 C4H4+ 1 52.0308 0.93
  63.0229 C5H3+ 1 63.0229 -0.72
  64.0307 C5H4+ 1 64.0308 -0.69
  64.9786 H2O2P+ 2 64.9787 -0.76
  65.0385 C5H5+ 1 65.0386 -0.89
  68.9794 C3HS+ 1 68.9793 0.9
  69.9873 C3H2S+ 1 69.9872 2.12
  74.015 C6H2+ 1 74.0151 -0.77
  75.0229 C6H3+ 1 75.0229 -0.73
  78.9402 OPS+ 2 78.9402 -0.31
  92.0255 C6H4O+ 1 92.0257 -1.3
  96.0028 C5H4S+ 1 96.0028 -0.19
  96.9506 H2O2PS+ 2 96.9508 -1.6
  100.0074 C5H5Cl+ 2 100.0074 0.14
  106.995 C6H3S+ 1 106.995 0.43
  108.003 C6H4S+ 1 108.0028 1.75
  109.0106 C6H5S+ 1 109.0106 -0.58
  109.9919 C5H3OP+ 2 109.9916 2.32
  116.9336 C3H2Br+ 1 116.9334 1.54
  126.8948 CHBrCl+ 2 126.8945 2.7
  130.9492 C4H4Br+ 1 130.9491 0.86
  141.9638 C6H3ClS+ 2 141.9639 -0.04
  158.9438 C5H4BrO+ 2 158.944 -1.41
  176.9096 C4H3BrOP+ 2 176.9099 -2.15
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0151 288116.3 69
  51.0228 780248.2 188
  52.0308 460109.1 111
  63.0229 4127498.8 999
  64.0307 2168619 524
  64.9786 3393805.8 821
  65.0385 2170067.5 525
  68.9794 434152.8 105
  69.9873 168579.5 40
  74.015 1186025.4 287
  75.0229 1592222.8 385
  78.9402 1401564.4 339
  92.0255 747549.1 180
  96.0028 427568.5 103
  96.9506 1218022.6 294
  100.0074 1150902.2 278
  106.995 564237.6 136
  108.003 339452.9 82
  109.0106 802382.3 194
  109.9919 355628.3 86
  116.9336 600168.5 145
  126.8948 423516.5 102
  130.9492 394925.3 95
  141.9638 469900.6 113
  158.9438 656541.8 158
  176.9096 791711.4 191
//
