ACCESSION: MSBNK-LCSB-LU040002
RECORD_TITLE: Pyrithiobac; 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 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 9090
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9088
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.367 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8002391.1875
MS$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$SPLASH: splash10-0a4i-0009000000-7eeb3626c05cd9daf2ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0127 C4H3O2+ 2 83.0128 -0.74
85.9694 C2NOS+ 1 85.9695 -1.3
91.0542 C7H7+ 1 91.0542 -0.17
98.9841 CH4ClO3+ 1 98.9843 -2.39
107.0238 C5H3N2O+ 1 107.024 -1.32
132.0808 C9H10N+ 1 132.0808 0.4
139.0502 C6H7N2O2+ 2 139.0502 0.01
150.0915 C9H12NO+ 1 150.0913 1.33
157.0607 C6H9N2O3+ 1 157.0608 -0.12
164.0261 C9H7ClN+ 3 164.0262 -0.05
169.9599 C7H3ClOS+ 1 169.9588 6.55
178.0054 C9H5ClNO+ 4 178.0054 0.05
208.9933 C9H6ClN2S+ 4 208.9935 -0.72
248.9883 C11H6ClN2OS+ 2 248.9884 -0.28
249.9962 C11H7ClN2OS+ 2 249.9962 0.05
267.9829 C11H7ClNO3S+ 1 267.983 -0.13
276.9833 C12H6ClN2O2S+ 1 276.9833 -0.16
281.0145 C12H10ClN2O2S+ 1 281.0146 -0.2
293.9866 C12H7ClN2O3S+ 1 293.986 1.95
309.0095 C13H10ClN2O3S+ 1 309.0095 -0.15
327.0203 C13H12ClN2O4S+ 1 327.0201 0.59
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
83.0127 9810.4 1
85.9694 8733.3 1
91.0542 6983.2 1
98.9841 9300.1 1
107.0238 9933.8 1
132.0808 49322 7
139.0502 148955.2 21
150.0915 14505.3 2
157.0607 8841.2 1
164.0261 27601.4 4
169.9599 14869.7 2
178.0054 211416.2 30
208.9933 37929.7 5
248.9883 7022.9 1
249.9962 6990.6 1
267.9829 181869.3 26
276.9833 9473.7 1
281.0145 10761.2 1
293.9866 8311.3 1
309.0095 6876741 999
327.0203 58101.2 8
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