ACCESSION: MSBNK-Eawag-EQ00347308
RECORD_TITLE: Phosalone; 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 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 150 % (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: splash10-00b9-9000000000-e874a7142beac61c01a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.52
  64.9787 H2O2P+ 2 64.9787 0.22
  74.0151 C6H2+ 2 74.0151 -0.2
  75.0229 C6H3+ 2 75.0229 -0.28
  76.0182 C5H2N+ 1 76.0182 -0.29
  76.0307 C6H4+ 2 76.0308 -0.43
  84.984 C4H2Cl+ 3 84.984 0.12
  102.034 C7H4N+ 2 102.0338 1.88
  114.9614 H4O3PS+ 2 114.9613 0.41
  139.0059 C3H7O4S+ 3 139.006 -0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 3408251 119
  51.023 2689229.2 94
  64.9787 2324531.5 81
  74.0151 18658154 652
  75.0229 28562302 999
  76.0182 2957918.5 103
  76.0307 1268284 44
  84.984 3747907.5 131
  102.034 397491.7 13
  114.9614 1060530.8 37
  139.0059 458726.2 16
//
