ACCESSION: MSBNK-Eawag-EQ00347307
RECORD_TITLE: Phosalone; 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 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 120 % (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: splash10-004i-9100000000-de8a315dfb45e3e8f0ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 1.33
  51.023 C4H3+ 1 51.0229 0.97
  53.0023 C3HO+ 1 53.0022 1.12
  64.9787 H2O2P+ 2 64.9787 0.69
  65.0386 C5H5+ 2 65.0386 0.34
  74.0151 C6H2+ 2 74.0151 0.21
  75.0229 C6H3+ 2 75.0229 0.23
  76.0182 C5H2N+ 1 76.0182 0.21
  76.0307 C6H4+ 2 76.0308 -0.03
  84.984 C4H2Cl+ 3 84.984 0.66
  86.9997 C4H4Cl+ 3 86.9996 0.61
  102.0339 C7H4N+ 1 102.0338 0.68
  103.0417 C7H5N+ 1 103.0417 0.88
  110.9997 C6H4Cl+ 3 110.9996 1.23
  114.9614 H4O3PS+ 2 114.9613 0.74
  129.0102 C6H6ClO+ 3 129.0102 0.13
  139.0059 C3H7O4S+ 3 139.006 -0.54
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0152 1678712.6 46
  51.023 2708735 74
  53.0023 1404444.9 38
  64.9787 2016886.2 55
  65.0386 522579.6 14
  74.0151 8075808 222
  75.0229 36308948 999
  76.0182 2468210.8 67
  76.0307 998297.9 27
  84.984 2859279.8 78
  86.9997 529109.6 14
  102.0339 1664871.2 45
  103.0417 854050 23
  110.9997 1877159.1 51
  114.9614 2888165.8 79
  129.0102 1998275.6 54
  139.0059 2396678.2 65
//
