ACCESSION: MSBNK-LCSB-LU040001
RECORD_TITLE: Pyrithiobac; 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 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 9136
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9132
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 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 17.367 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 327.0201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8833746.6875
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$SPLASH: splash10-0a6r-0009000000-009ae725e1504e7055ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.01
  132.0807 C9H10N+ 1 132.0808 -0.41
  139.0506 C6H7N2O2+ 2 139.0502 2.65
  150.0914 C9H12NO+ 1 150.0913 0.72
  152.026 C8H7ClN+ 3 152.0262 -1.08
  169.96 C7H3ClOS+ 1 169.9588 6.99
  178.0054 C9H5ClNO+ 5 178.0054 -0.29
  250.9991 C8H10ClNO4S+ 2 251.0014 -9.07
  293.9852 C12H7ClN2O3S+ 1 293.986 -2.72
  309.0094 C13H10ClN2O3S+ 1 309.0095 -0.45
  327.02 C13H12ClN2O4S+ 1 327.0201 -0.16
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0541 4636.5 1
  132.0807 103773.9 25
  139.0506 5525.4 1
  150.0914 11652.9 2
  152.026 5149.2 1
  169.96 11238.9 2
  178.0054 100193.5 24
  250.9991 4339.2 1
  293.9852 4348.3 1
  309.0094 4077191.5 999
  327.02 2615064.2 640
//