ACCESSION: MSBNK-LCSB-LU040054
RECORD_TITLE: Pyrithiobac; 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 400
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4704
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4702
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyrithiobac
CH$NAME: 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁ClN₂O₄S
CH$EXACT_MASS: 326.0128
CH$SMILES: COC1=CC(OC)=NC(SC2=C(C(O)=O)C(Cl)=CC=C2)=N1
CH$IUPAC: InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
CH$LINK: CAS 123342-93-8
CH$LINK: PUBCHEM CID:91781
CH$LINK: INCHIKEY QEGVVEOAVNHRAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82878

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 17.343 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.1063
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0055
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1164084.640625
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$SPLASH: splash10-001i-1910000000-8115b8b1113563ce2a8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 2 65.9985 0.31
  79.0303 C4H3N2- 1 79.0302 1.28
  79.9572 O3S- 1 79.9574 -2.59
  150.0117 C8H5ClN- 3 150.0116 0.79
  155.0464 C6H7N2O3- 1 155.0462 0.91
  164.9988 C8H4ClNO- 4 164.9987 0.82
  183.0122 C8H7O3S- 3 183.0121 0.42
  184.02 C8H8O3S- 2 184.02 0.43
  193.0173 C9H6ClN2O- 3 193.0174 -0.44
  197.0276 C9H9O3S- 3 197.0278 -0.8
  216.0101 C11H5ClN2O- 4 216.0096 2.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.9986 11461.5 163
  79.0303 2186.5 31
  79.9572 2793.3 39
  150.0117 13482.6 192
  155.0464 2529.1 36
  164.9988 2836.9 40
  183.0122 70035.7 999
  184.02 12085.7 172
  193.0173 2222.9 31
  197.0276 7592.1 108
  216.0101 14305.1 204
//