ACCESSION: MSBNK-LCSB-LU101806
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1018
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9177
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9175
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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(C)C)C(Cl)=N1
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 42509-80-8
CH$LINK: CHEBI 82135
CH$LINK: KEGG C19001
CH$LINK: PUBCHEM CID:39223
CH$LINK: INCHIKEY XRHGWAGWAHHFLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35885

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.724 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19979242.46875
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 2.99.2

PK$SPLASH: splash10-03xr-1900000000-6fdb286b83fc66b0ca9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.9
  53.9975 C2NO+ 1 53.9974 1.11
  59.024 CH3N2O+ 1 59.024 0.83
  61.0106 C2H5S+ 1 61.0106 -0.04
  61.9791 HNOP+ 2 61.979 0.97
  64.9786 H2O2P+ 2 64.9787 -0.81
  73.0396 C2H5N2O+ 1 73.0396 -0.53
  74.0348 CH4N3O+ 1 74.0349 -1.18
  74.0962 C4H12N+ 2 74.0964 -3.01
  75.0011 CH3N2S+ 1 75.0011 -0.79
  76.99 CH2ClN2+ 2 76.9901 -1.02
  77.9979 CH3ClN2+ 3 77.9979 -0.99
  78.9402 OPS+ 2 78.9402 -0.32
  78.9943 CH4O2P+ 3 78.9943 -0.29
  84.0192 C2H2N3O+ 1 84.0192 -0.2
  92.001 CH3ClN3+ 5 92.001 -0.02
  96.9508 H2O2PS+ 2 96.9508 0.1
  98.9843 CH4ClO3+ 1 98.9843 -0.52
  102.9693 C2ClN2O+ 2 102.9694 -0.2
  110.9664 CH4O2PS+ 3 110.9664 -0.07
  112.9999 C2H6ClO3+ 3 113 -1.19
  114.9613 H4O3PS+ 2 114.9613 -0.18
  116.0457 C3H6N3O2+ 4 116.0455 1.78
  116.9655 C4H3ClP+ 4 116.9655 -0.03
  119.9959 C2H3ClN3O+ 6 119.9959 -0.34
  120.9798 CH2N2O3P+ 3 120.9798 0.51
  128.9769 CH6O3PS+ 5 128.977 -0.6
  132.9718 C3H3ClN2P+ 5 132.9717 1.2
  134.9956 C3H4ClN2O2+ 4 134.9956 -0.04
  135.9731 C2H3ClN3S+ 8 135.9731 -0.13
  142.9929 C3H8ClO2S+ 7 142.9928 0.92
  146.9875 C4H5ClN2P+ 7 146.9873 1.24
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0022 31454.4 5
  53.9975 7924.8 1
  59.024 30519.1 5
  61.0106 7367.2 1
  61.9791 47102 7
  64.9786 552350.7 92
  73.0396 7608.1 1
  74.0348 16725.3 2
  74.0962 7754.8 1
  75.0011 79135.2 13
  76.99 731609.1 122
  77.9979 78587.7 13
  78.9402 56715.2 9
  78.9943 23994.2 4
  84.0192 434779 72
  92.001 251452 41
  96.9508 211146.3 35
  98.9843 20078.4 3
  102.9693 1021315.1 170
  110.9664 17765.5 2
  112.9999 27675.8 4
  114.9613 5990376 999
  116.0457 9114.1 1
  116.9655 15399.2 2
  119.9959 5602787 934
  120.9798 56528 9
  128.9769 216888.1 36
  132.9718 61388.8 10
  134.9956 56999.1 9
  135.9731 365548.6 60
  142.9929 6445.8 1
  146.9875 42197.7 7
//