ACCESSION: MSBNK-Eawag-EQ00379504
RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-1900000000-c670f7f5ac6653593f72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.36
  96.9507 H2O2PS+ 1 96.9508 -0.58
  114.9612 H4O3PS+ 1 114.9613 -1.05
  119.0603 C7H7N2+ 2 119.0604 -0.92
  120.068 C7H8N2+ 2 120.0682 -1.94
  145.0394 C8H5N2O+ 2 145.0396 -1.76
  162.066 C8H8N3O+ 1 162.0662 -1.3
  178.0432 C8H8N3S+ 1 178.0433 -0.73
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  92.0493 3996576 32
  96.9507 26152328 211
  114.9612 25287728 204
  119.0603 46116356 373
  120.068 4248557 34
  145.0394 3028778.8 24
  162.066 123252640 999
  178.0432 7818667 63
//
