ACCESSION: MSBNK-Eawag-EQ01127507
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-02bb-9500000000-d2dd27ca38ac226bcacd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 2 61.9792 0.14
  64.9786 H2O2P+ 2 64.9787 -0.72
  74.9747 CClN2+ 1 74.9745 3.56
  76.9901 CH2ClN2+ 2 76.9901 -0.63
  78.9402 OPS+ 2 78.9402 -0.26
  84.019 C2H2N3O+ 1 84.0192 -2.75
  92.0011 CH3ClN3+ 2 92.001 0.75
  96.9507 H2O2PS+ 2 96.9508 -0.41
  110.9663 CH4O2PS+ 2 110.9664 -0.65
  114.9612 H4O3PS+ 2 114.9613 -0.96
  119.9959 C2H3ClN3O+ 3 119.9959 -0.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9792 1906676.5 34
  64.9786 17023390 306
  74.9747 692386.8 12
  76.9901 14973973 269
  78.9402 13885321 250
  84.019 6091320 109
  92.0011 2996436.8 54
  96.9507 55418384 999
  110.9663 2576008.2 46
  114.9612 18033286 325
  119.9959 42638416 768
//