ACCESSION: MSBNK-LCSB-LU119301
RECORD_TITLE: Triazophos; 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 1193
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9354
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$LINK: KEGG C18657
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.774 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 18337600.125
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$SPLASH: splash10-03di-0519000000-ea119fa0747eff8b66c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C2H8NP+ 2 77.0389 -0.97
  96.9516 H2O2PS+ 1 96.9508 8.69
  114.9613 H4O3PS+ 1 114.9613 -0.57
  124.983 C2H6O2PS+ 1 124.9821 7.26
  153.0129 C4H10O2PS+ 3 153.0134 -2.76
  162.066 C8H8N3O+ 3 162.0662 -0.92
  171.0238 C4H12O3PS+ 5 171.0239 -0.65
  178.0433 C8H8N3S+ 6 178.0433 -0.4
  190.0974 C10H12N3O+ 3 190.0975 -0.59
  206.0749 C10H12N3S+ 6 206.0746 1.2
  258.0097 C8H9N3O3PS+ 3 258.0097 -0.06
  286.0409 C10H13N3O3PS+ 1 286.041 -0.23
  314.0722 C12H17N3O3PS+ 1 314.0723 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0388 16359.5 1
  96.9516 17922.6 1
  114.9613 41023.5 3
  124.983 19358.9 1
  153.0129 19052 1
  162.066 6232531.5 549
  171.0238 42255.2 3
  178.0433 140595.8 12
  190.0974 100502 8
  206.0749 12958.1 1
  258.0097 159500.8 14
  286.0409 1519728.8 134
  314.0722 11327216 999
//