ACCESSION: MSBNK-Eawag-EQ00379508
RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-02vi-9100000000-29c9311adb4842526280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.05
  64.9786 H2O2P+ 1 64.9787 -0.88
  65.0385 C5H5+ 1 65.0386 -0.89
  66.0464 C5H6+ 1 66.0464 -0.74
  77.0385 C6H5+ 2 77.0386 -0.65
  78.9402 OPS+ 1 78.9402 -0.6
  92.0494 C6H6N+ 2 92.0495 -1.03
  93.0572 C6H7N+ 2 93.0573 -0.62
  95.049 C6H7O+ 2 95.0491 -1.6
  96.9507 H2O2PS+ 1 96.9508 -0.19
  103.0418 C7H5N+ 2 103.0417 1.01
  104.0493 C7H6N+ 2 104.0495 -1.51
  105.0447 C6H5N2+ 2 105.0447 -0.62
  114.9612 H4O3PS+ 1 114.9613 -1.11
  119.0603 C7H7N2+ 2 119.0604 -0.73
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 10598849 312
  64.9786 18217066 537
  65.0385 33832712 999
  66.0464 2577259.8 76
  77.0385 15943314 470
  78.9402 8448778 249
  92.0494 7105718.5 209
  93.0572 9324649 275
  95.049 7034921 207
  96.9507 9425722 278
  103.0418 1032247.8 30
  104.0493 3646842 107
  105.0447 3444526.5 101
  114.9612 9235223 272
  119.0603 5147466 151
//
