ACCESSION: MSBNK-Eawag-EQ00347309
RECORD_TITLE: Phosalone; 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 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 180 % (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: splash10-00fr-9000000000-fc5354535082022e7991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.87
  51.023 C4H3+ 1 51.0229 0.59
  52.0181 C3H2N+ 1 52.0182 -0.49
  53.0023 C3HO+ 1 53.0022 1.12
  63.023 C5H3+ 2 63.0229 0.85
  64.9787 H2O2P+ 2 64.9787 0.58
  74.0151 C6H2+ 2 74.0151 0
  75.0229 C6H3+ 2 75.0229 -0.18
  76.0182 C5H2N+ 1 76.0182 -0.19
  76.0307 C6H4+ 2 76.0308 -0.43
  84.984 C4H2Cl+ 3 84.984 0.57
  98.9844 CH4ClO3+ 2 98.9843 0.64
  114.9613 H4O3PS+ 2 114.9613 -0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 5468256 208
  51.023 2571306.5 98
  52.0181 457827.9 17
  53.0023 331476.4 12
  63.023 1126666.5 43
  64.9787 1465690.9 55
  74.0151 26151792 999
  75.0229 15428499 589
  76.0182 2438164 93
  76.0307 863875.5 33
  84.984 2634423 100
  98.9844 314646.5 12
  114.9613 357762.2 13
//
