ACCESSION: MSBNK-Eawag-EQ01127505
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11275

CH$NAME: Isazofos
CH$NAME: (5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇ClN₃O₃PS
CH$EXACT_MASS: 313.0417
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C
CH$IUPAC: InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
CH$LINK: CAS 65357-77-9
CH$LINK: CHEBI 82135
CH$LINK: KEGG C19001
CH$LINK: PUBCHEM CID:39223
CH$LINK: INCHIKEY XRHGWAGWAHHFLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35885

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
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 9.421 min

MS$FOCUSED_ION: BASE_PEAK 314.0488
MS$FOCUSED_ION: PRECURSOR_M/Z 314.049
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 3.11.0.1

PK$SPLASH: splash10-014j-4900000000-77f84f3679eaa4d8c391
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9903 CH2ClN2+ 2 76.9901 2.54
  84.0193 C2H2N3O+ 1 84.0192 0.43
  96.9507 H2O2PS+ 2 96.9508 -0.8
  102.9692 CN2O2P+ 2 102.9692 -0.02
  110.9662 CH4O2PS+ 2 110.9664 -1.48
  114.9612 H4O3PS+ 2 114.9613 -1.16
  119.9958 C2H3ClN3O+ 3 119.9959 -0.8
  128.9766 C2H6ClO2S+ 3 128.9772 -3.96
  135.9729 CH3N3OPS+ 3 135.9729 -0.3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.9903 3044363.5 23
  84.0193 2166906.8 16
  96.9507 74967176 583
  102.9692 2678035.5 20
  110.9662 2694951.2 20
  114.9612 23569550 183
  119.9958 128417968 999
  128.9766 742214.3 5
  135.9729 8557177 66
//