ACCESSION: MSBNK-Eawag-EQ01127506
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014j-5900000000-0182ecfefb9f9d4f0f87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 2 64.9787 -1.54
  76.9901 CH2ClN2+ 2 76.9901 -0.24
  78.94 OPS+ 2 78.9402 -1.99
  84.0192 C2H2N3O+ 1 84.0192 -0.03
  92.0012 CH3ClN3+ 2 92.001 2.24
  96.9507 H2O2PS+ 2 96.9508 -0.88
  102.9692 CN2O2P+ 2 102.9692 0.43
  110.9664 CH4O2PS+ 2 110.9664 -0.45
  114.9612 H4O3PS+ 2 114.9613 -1.16
  119.9958 C2H3ClN3O+ 3 119.9959 -0.8
  128.9765 C2H6ClO2S+ 3 128.9772 -4.79
  135.9727 CH3N3OPS+ 3 135.9729 -1.54
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.9786 2686016.5 23
  76.9901 8182798 71
  78.94 3836895.8 33
  84.0192 5907886.5 51
  92.0012 3003295 26
  96.9507 72508176 636
  102.9692 9996474 87
  110.9664 2540877 22
  114.9612 24680576 216
  119.9958 113735552 999
  128.9765 1206100.9 10
  135.9727 4620034 40
//