ACCESSION: MSBNK-Eawag-EQ00347305
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-004r-3900000000-6848737334ea4599b08e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.42
  51.023 C4H3+ 1 51.0229 0.67
  53.0022 C3HO+ 1 53.0022 0.69
  64.9788 H2O2P+ 2 64.9787 1.05
  65.0386 C5H5+ 2 65.0386 -0.01
  74.0151 C6H2+ 2 74.0151 -0.51
  75.0229 C6H3+ 2 75.0229 -0.08
  76.0182 C5H2N+ 1 76.0182 0.31
  78.0339 C5H4N+ 1 78.0338 0.42
  79.0179 C5H3O+ 2 79.0178 0.5
  84.984 C4H2Cl+ 3 84.984 0.84
  86.9997 C4H4Cl+ 3 86.9996 0.7
  92.0494 C6H6N+ 1 92.0495 -0.55
  93.0336 C6H5O+ 3 93.0335 0.71
  94.0412 C6H6O+ 2 94.0413 -0.71
  96.9509 CH2ClOS+ 2 96.9509 -0.42
  98.9844 CH4ClO3+ 2 98.9843 0.26
  102.0339 C7H4N+ 1 102.0338 0.38
  103.0417 C7H5N+ 1 103.0417 0.28
  110.9997 C6H4Cl+ 3 110.9996 0.47
  111.0441 C6H7O2+ 3 111.0441 0.24
  114.9614 H4O3PS+ 2 114.9613 0.48
  120.0444 C7H6NO+ 1 120.0444 0.42
  129.0102 C6H6ClO+ 3 129.0102 0.13
  130.0055 C5H5ClNO+ 3 130.0054 0.52
  138.0106 C7H5ClN+ 5 138.0105 0.68
  139.0058 C3H7O4S+ 3 139.006 -0.97
  169.9999 C10H2O3+ 3 169.9998 0.47
  182.0006 C8H5ClNO2+ 3 182.0003 1.54
  185.9778 C7H5ClNOS+ 4 185.9775 1.53
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0151 478576.3 27
  51.023 2335058.5 134
  53.0022 1027517.2 59
  64.9788 586247.6 33
  65.0386 481340.3 27
  74.0151 650019.8 37
  75.0229 10966666 630
  76.0182 361018.3 20
  78.0339 684372.8 39
  79.0179 403240.2 23
  84.984 387359 22
  86.9997 3519372.8 202
  92.0494 468835.5 26
  93.0336 1040260.8 59
  94.0412 533039.2 30
  96.9509 725374.6 41
  98.9844 441055 25
  102.0339 3888562 223
  103.0417 1194336.9 68
  110.9997 3826687.8 220
  111.0441 1261647.6 72
  114.9614 8848470 508
  120.0444 3495965 201
  129.0102 15453101 888
  130.0055 411493.8 23
  138.0106 3101642 178
  139.0058 17374252 999
  169.9999 465012.8 26
  182.0006 666515.1 38
  185.9778 247255.8 14
//
