ACCESSION: MSBNK-Eawag-EQ00379505
RECORD_TITLE: Triazophos; 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 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 75 % (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$SPLASH: splash10-03xr-2900000000-ecf0033cb856c26766dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.89
  77.0384 C6H5+ 1 77.0386 -1.94
  92.0494 C6H6N+ 2 92.0495 -1.12
  93.057 C6H7N+ 1 93.0573 -2.75
  95.0489 C6H7O+ 1 95.0491 -2.96
  96.9507 H2O2PS+ 1 96.9508 -0.66
  104.0495 C7H6N+ 2 104.0495 0.1
  105.0446 C6H5N2+ 2 105.0447 -1.49
  114.9612 H4O3PS+ 1 114.9613 -0.98
  119.0602 C7H7N2+ 2 119.0604 -1.18
  120.068 C7H8N2+ 2 120.0682 -1.56
  145.0395 C8H5N2O+ 2 145.0396 -0.71
  162.066 C8H8N3O+ 1 162.0662 -1.3
  178.043 C8H8N3S+ 1 178.0433 -2.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0385 2039612 26
  77.0384 4182022.2 53
  92.0494 19302082 247
  93.057 1085290.1 13
  95.0489 2378320.5 30
  96.9507 33412116 429
  104.0495 3918367.2 50
  105.0446 1343784.8 17
  114.9612 30737642 394
  119.0602 77758928 999
  120.068 10974348 140
  145.0395 5894430.5 75
  162.066 56964456 731
  178.043 3901399.8 50
//
