ACCESSION: MSBNK-Eawag-EQ00379506
RECORD_TITLE: Triazophos; 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 3795
CH$NAME: Triazophos
CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16N3O3PS
CH$EXACT_MASS: 313.064999
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS 24017-47-8
CH$LINK: CHEBI 38963
CH$LINK: KEGG C18657
CH$LINK: PUBCHEM CID:32184
CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29847
AC$INSTRUMENT: Exploris 240 Thermo Scientific
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 50-341
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 9.744 min
MS$FOCUSED_ION: BASE_PEAK 314.072
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-02td-6900000000-49c0219c7b092765d2e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.29
  65.0385 C5H5+ 1 65.0386 -1.6
  77.0385 C6H5+ 1 77.0386 -1.35
  78.9401 OPS+ 1 78.9402 -1.18
  92.0494 C6H6N+ 2 92.0495 -0.95
  93.0573 C6H7N+ 2 93.0573 0.44
  95.0491 C6H7O+ 2 95.0491 -0.96
  96.9507 H2O2PS+ 1 96.9508 -0.97
  104.0496 C7H6N+ 2 104.0495 0.84
  105.0446 C6H5N2+ 2 105.0447 -1.06
  110.06 C6H8NO+ 2 110.06 -0.05
  114.9612 H4O3PS+ 1 114.9613 -1.25
  119.0602 C7H7N2+ 2 119.0604 -1.05
  120.068 C7H8N2+ 2 120.0682 -1.63
  145.0395 C8H5N2O+ 2 145.0396 -1.02
  162.066 C8H8N3O+ 1 162.0662 -1.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.9787 1766156.9 33
  65.0385 7780806 147
  77.0385 8784942 166
  78.9401 1860668.5 35
  92.0494 30462346 578
  93.0573 3644972.2 69
  95.0491 5266627 100
  96.9507 29008142 550
  104.0496 5721805 108
  105.0446 3582557.5 68
  110.06 1088463.8 20
  114.9612 24741136 469
  119.0602 52603112 999
  120.068 7385241 140
  145.0395 4389593.5 83
  162.066 15806050 300
//
