ACCESSION: MSBNK-Eawag-EQ00347306
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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-8900000000-be17651d048c1a11886b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.64
  51.023 C4H3+ 1 51.0229 0.89
  53.0022 C3HO+ 1 53.0022 0.69
  64.9787 H2O2P+ 2 64.9787 0.46
  65.0386 C5H5+ 2 65.0386 0.81
  74.0151 C6H2+ 2 74.0151 0.42
  75.0229 C6H3+ 2 75.0229 0.23
  76.0182 C5H2N+ 1 76.0182 0.31
  78.0339 C5H4N+ 1 78.0338 0.71
  79.0178 C5H3O+ 2 79.0178 -0.27
  84.984 C4H2Cl+ 3 84.984 0.75
  86.9997 C4H4Cl+ 3 86.9996 1.23
  92.0496 C6H6N+ 1 92.0495 0.95
  93.0336 C6H5O+ 3 93.0335 1.53
  94.0414 C6H6O+ 3 94.0413 1.32
  96.9509 CH2ClOS+ 2 96.9509 -0.57
  102.0339 C7H4N+ 1 102.0338 0.61
  103.0417 C7H5N+ 1 103.0417 0.88
  110.9997 C6H4Cl+ 3 110.9996 0.61
  111.0442 C6H7O2+ 3 111.0441 1.34
  114.9614 H4O3PS+ 2 114.9613 0.74
  120.0445 C7H6NO+ 2 120.0444 1.18
  129.0102 C6H6ClO+ 3 129.0102 0.37
  130.0057 C5H5ClNO+ 2 130.0054 2.4
  138.0106 C7H5ClN+ 5 138.0105 0.79
  139.0059 C3H7O4S+ 3 139.006 -0.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0151 952912.8 37
  51.023 2697937.5 106
  53.0022 1939521 76
  64.9787 1330873.6 52
  65.0386 679996.6 26
  74.0151 1691188.5 66
  75.0229 25297746 999
  76.0182 1032687.2 40
  78.0339 555115.4 21
  79.0178 279611.7 11
  84.984 1477677.2 58
  86.9997 2232534.5 88
  92.0496 353591.8 13
  93.0336 802539.7 31
  94.0414 345863.8 13
  96.9509 435927.2 17
  102.0339 4931020 194
  103.0417 1731115.9 68
  110.9997 4662406.5 184
  111.0442 980822.8 38
  114.9614 7607252.5 300
  120.0445 2436630.5 96
  129.0102 11028070 435
  130.0057 443067.9 17
  138.0106 588586.2 23
  139.0059 12760110 503
//
