ACCESSION: MSBNK-Eawag-EQ00347303
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0019-0900000000-79cdcdb09d9f55c74025
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.44
  75.0228 C6H3+ 1 75.0229 -1.91
  78.0339 C5H4N+ 1 78.0338 0.62
  86.9997 C4H4Cl+ 3 86.9996 1.23
  93.0336 C6H5O+ 3 93.0335 0.88
  102.0339 C7H4N+ 1 102.0338 0.46
  110.9996 C6H4Cl+ 3 110.9996 -0.08
  111.0439 C6H7O2+ 2 111.0441 -1.61
  114.9614 H4O3PS+ 2 114.9613 0.41
  120.0444 C7H6NO+ 1 120.0444 0.23
  129.0102 C6H6ClO+ 3 129.0102 0.02
  138.0106 C7H5ClN+ 5 138.0105 0.45
  139.0058 C3H7O4S+ 3 139.006 -0.97
  142.9383 CH4O2PS2+ 2 142.9385 -1.06
  170.0002 C6H5NO3P+ 3 170.0002 0.35
  182.0003 C8H5ClNO2+ 3 182.0003 -0.3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 1152792.8 35
  75.0228 494536.8 15
  78.0339 461450.3 14
  86.9997 1743812.2 53
  93.0336 755150.7 23
  102.0339 523445 16
  110.9996 755718.2 23
  111.0439 716048.6 21
  114.9614 12992056 398
  120.0444 1912141.6 58
  129.0102 9050843 277
  138.0106 25675568 787
  139.0058 12732665 390
  142.9383 526063.7 16
  170.0002 1442909.4 44
  182.0003 32586546 999
//
