ACCESSION: MSBNK-Eawag-EQ01127502
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0920000000-9ee2ac5201370d909808
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9506 H2O2PS+ 2 96.9508 -1.27
  114.9613 H4O3PS+ 2 114.9613 0.04
  119.9958 C2H3ClN3O+ 3 119.9959 -0.68
  124.9819 C2H6O2PS+ 2 124.9821 -0.94
  148.0273 C4H7ClN3O+ 3 148.0272 0.77
  153.0133 C5H10ClOS+ 3 153.0135 -1.75
  162.0428 C4H9N3O2P+ 3 162.0427 0.51
  171.0239 C4H12O3PS+ 3 171.0239 0.11
  243.9706 C4H8ClN3O3PS+ 2 243.9707 -0.26
  272.0021 C6H12ClN3O3PS+ 1 272.002 0.28
  286.0174 C7H14ClN3O3PS+ 1 286.0177 -0.73
  314.0487 C9H18ClN3O3PS+ 1 314.049 -0.72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  96.9506 8055888.5 57
  114.9613 7618597 54
  119.9958 40502620 290
  124.9819 15366273 110
  148.0273 4001955.2 28
  153.0133 23946882 172
  162.0428 139083744 999
  171.0239 2732482 19
  243.9706 21388744 153
  272.0021 25587672 183
  286.0174 11254224 80
  314.0487 22086990 158
//