ACCESSION: MSBNK-Eawag-EQ01127508
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03fs-9100000000-d114fdf235ed6391a418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 2 61.9792 0.08
  64.9787 H2O2P+ 2 64.9787 -0.6
  74.9743 CClN2+ 2 74.9745 -1.93
  76.9901 CH2ClN2+ 2 76.9901 -0.53
  78.9402 OPS+ 2 78.9402 -0.35
  84.0193 C2H2N3O+ 1 84.0192 0.88
  96.9508 H2O2PS+ 2 96.9508 -0.09
  114.9614 H4O3PS+ 2 114.9613 0.3
  119.9957 C2H3ClN3O+ 3 119.9959 -1.82
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.9792 3941142.5 163
  64.9787 24083218 999
  74.9743 3619999.5 150
  76.9901 10477472 434
  78.9402 15164362 629
  84.0193 2708929.5 112
  96.9508 20521982 851
  114.9614 5641975 234
  119.9957 7952383 329
//