ACCESSION: MSBNK-Eawag-EQ00347304
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 60%; 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 3473
CH$NAME: Phosalone
CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H15ClNO4PS2
CH$EXACT_MASS: 366.9868643
CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O
CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
CH$LINK: CAS 2310-17-0
CH$LINK: CHEBI 8121
CH$LINK: KEGG C11028
CH$LINK: PUBCHEM CID:4793
CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4629
AC$INSTRUMENT: Q Exactive Plus
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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395
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 12.216 min
MS$FOCUSED_ION: BASE_PEAK 367.9946
MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66
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: splash10-002r-1900000000-c375056d7c2d0c3910a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.59
  53.0022 C3HO+ 1 53.0022 -0.03
  75.0229 C6H3+ 2 75.0229 0.13
  78.0339 C5H4N+ 1 78.0338 0.62
  79.0179 C5H3O+ 3 79.0178 1.18
  86.9997 C4H4Cl+ 3 86.9996 0.79
  92.0496 C6H6N+ 1 92.0495 1.28
  93.0336 C6H5O+ 3 93.0335 0.71
  94.0413 C6H6O+ 2 94.0413 -0.14
  96.9509 CH2ClOS+ 2 96.9509 -0.89
  98.9844 CH4ClO3+ 2 98.9843 0.1
  102.0339 C7H4N+ 1 102.0338 0.31
  103.0417 C7H5N+ 1 103.0417 0.73
  110.9996 C6H4Cl+ 3 110.9996 -0.28
  111.0441 C6H7O2+ 3 111.0441 0.79
  114.9614 H4O3PS+ 2 114.9613 0.48
  120.0445 C7H6NO+ 1 120.0444 0.61
  129.0102 C6H6ClO+ 3 129.0102 0.13
  138.0106 C7H5ClN+ 5 138.0105 0.56
  139.0058 C3H7O4S+ 3 139.006 -0.86
  142.9385 CH4O2PS2+ 2 142.9385 -0.1
  170 C6H5NO3P+ 3 170.0002 -0.9
  182.0003 C8H5ClNO2+ 3 182.0003 0.03
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.023 2156523.2 107
  53.0022 238310.2 11
  75.0229 3013929.5 150
  78.0339 765795.8 38
  79.0179 657755.3 32
  86.9997 3263652.8 163
  92.0496 550359.5 27
  93.0336 1235630.5 61
  94.0413 547452.6 27
  96.9509 1189064.4 59
  98.9844 361520.1 18
  102.0339 1855502.8 92
  103.0417 556421.6 27
  110.9996 1976976.1 98
  111.0441 1236791.5 61
  114.9614 10961193 548
  120.0445 3932449.2 196
  129.0102 16295961 815
  138.0106 13310062 666
  139.0058 19962602 999
  142.9385 201027.7 10
  170 906818.2 45
  182.0003 5845297 292
//
