ACCESSION: MSBNK-LCSB-LU119302
RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 30; 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 1193
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9286
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9281
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triazophos
CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆N₃O₃PS
CH$EXACT_MASS: 313.0650
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS 24017-47-8
CH$LINK: CHEBI 38963
CH$LINK: KEGG C18657
CH$LINK: PUBCHEM CID:32184
CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29847

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.778 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 314.0723
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24115398.75
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$SPLASH: splash10-03di-0900000000-12bbd3b6c3774c237d14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 2 77.0386 1.98
  96.9508 H2O2PS+ 1 96.9508 0.16
  114.9613 H4O3PS+ 1 114.9613 -0.18
  119.0604 C7H7N2+ 4 119.0604 -0.14
  124.9821 C2H6O2PS+ 3 124.9821 0.11
  128.9768 CH6O3PS+ 3 128.977 -1.4
  142.9923 C2H8O3PS+ 4 142.9926 -2.28
  153.0135 C4H10O2PS+ 3 153.0134 0.71
  162.0661 C8H8N3O+ 3 162.0662 -0.7
  171.0239 C4H12O3PS+ 5 171.0239 -0.25
  178.0433 C8H8N3S+ 6 178.0433 -0.43
  190.0974 C10H12N3O+ 3 190.0975 -0.45
  206.0748 C10H12N3S+ 6 206.0746 0.67
  258.0096 C8H9N3O3PS+ 3 258.0097 -0.48
  286.0408 C10H13N3O3PS+ 1 286.041 -0.5
  314.0722 C12H17N3O3PS+ 1 314.0723 -0.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0387 47895.6 2
  96.9508 36698.5 1
  114.9613 1564360.2 80
  119.0604 185736.6 9
  124.9821 62990.8 3
  128.9768 48557.2 2
  142.9923 40068.8 2
  153.0135 77733.4 3
  162.0661 19498512 999
  171.0239 254937.3 13
  178.0433 1322246 67
  190.0974 409417.3 20
  206.0748 41067.1 2
  258.0096 431992.7 22
  286.0408 453873.4 23
  314.0722 591610.8 30
//