ACCESSION: MSBNK-LCSB-LU101801
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 15; 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 9194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9190
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17733773.75
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$SPLASH: splash10-03di-0449000000-013c66ac18684f02946d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9613 H4O3PS+ 2 114.9613 -0.18
  142.9926 C2H8O3PS+ 6 142.9926 0.13
  148.027 C3H7N3O2P+ 6 148.027 -0.08
  153.0131 C4H10O2PS+ 6 153.0134 -1.42
  162.0428 C4H9N3O2P+ 6 162.0427 0.41
  171.0238 C4H12O3PS+ 6 171.0239 -0.54
  178.02 C5H9ClN3S+ 8 178.02 0.07
  185.0394 C5H14O3PS+ 7 185.0396 -0.97
  190.074 C6H13N3O2P+ 5 190.074 0.11
  215.9392 C6HClN2O3S+ 3 215.9391 0.67
  243.9706 C4H8ClN3O3PS+ 3 243.9707 -0.42
  257.9861 C9H7ClN2O3S+ 3 257.986 0.17
  272.0019 C6H12ClN3O3PS+ 2 272.002 -0.47
  286.0176 C7H14ClN3O3PS+ 1 286.0177 -0.32
  314.0488 C9H18ClN3O3PS+ 1 314.049 -0.54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  114.9613 122681.7 16
  142.9926 34405.9 4
  148.027 22535.6 3
  153.0131 76284.3 10
  162.0428 3306151.5 452
  171.0238 356080.5 48
  178.02 12098.7 1
  185.0394 23923.6 3
  190.074 89189 12
  215.9392 27240.1 3
  243.9706 339515.5 46
  257.9861 33244.3 4
  272.0019 1518366 207
  286.0176 1334734.4 182
  314.0488 7305420.5 999
//