ACCESSION: MSBNK-LCSB-LU101804
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 60; 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 9185
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9183
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17488069.875
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$SPLASH: splash10-02t9-0900000000-09feeec101673b6a53cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.82
  61.9793 CHClN+ 2 61.9792 1.2
  64.9786 H2O2P+ 2 64.9787 -1.4
  74.0964 C4H12N+ 2 74.0964 -0.54
  75.0012 CH3N2S+ 1 75.0011 0.33
  76.99 CH2ClN2+ 2 76.9901 -1.12
  84.0192 C2H2N3O+ 1 84.0192 -0.2
  92.001 CH3ClN3+ 5 92.001 -0.02
  96.9508 H2O2PS+ 2 96.9508 0.18
  98.9841 CH4ClO3+ 1 98.9843 -2.22
  102.9693 C2ClN2O+ 2 102.9694 -0.2
  109.0048 C2H6O3P+ 5 109.0049 -0.7
  110.9661 CH4O2PS+ 3 110.9664 -2.82
  112.9996 C2H6ClO3+ 3 113 -3.69
  114.9613 H4O3PS+ 2 114.9613 -0.18
  116.9656 C4H3ClP+ 4 116.9655 0.68
  119.9959 C2H3ClN3O+ 6 119.9959 -0.53
  124.982 C2H6O2PS+ 5 124.9821 -0.54
  128.9769 CH6O3PS+ 5 128.977 -0.37
  132.9718 C3H3ClN2P+ 5 132.9717 0.86
  135.973 C2H3ClN3S+ 8 135.9731 -0.24
  142.9928 C3H8ClO2S+ 6 142.9928 -0.25
  146.9873 C4H5ClN2P+ 7 146.9873 0
  148.0271 C4H7ClN3O+ 6 148.0272 -0.45
  162.0428 C4H9N3O2P+ 6 162.0427 0.41
  164.0041 C3H7N3OPS+ 10 164.0042 -0.82
  171.0237 C4H12O3PS+ 6 171.0239 -1.17
  215.9394 C2H4ClN3O3PS+ 2 215.9394 -0.06
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0022 23382.6 2
  61.9793 10916.7 1
  64.9786 63908 6
  74.0964 10242.2 1
  75.0012 12557.7 1
  76.99 102056.6 9
  84.0192 67652.2 6
  92.001 44982.5 4
  96.9508 252571.1 24
  98.9841 15172.8 1
  102.9693 90336.2 8
  109.0048 16514.9 1
  110.9661 20339.1 1
  112.9996 29401.3 2
  114.9613 7057778 691
  116.9656 20222.2 1
  119.9959 10197143 999
  124.982 55560.8 5
  128.9769 240549.9 23
  132.9718 71837.7 7
  135.973 911299.6 89
  142.9928 15779.1 1
  146.9873 41878.7 4
  148.0271 125442.9 12
  162.0428 164925 16
  164.0041 10622.2 1
  171.0237 10279.2 1
  215.9394 55140.5 5
//