ACCESSION: MSBNK-LCSB-LU029302
RECORD_TITLE: Pirinixic acid; 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 293
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 9362
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9360
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pirinixic acid
CH$NAME: 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄ClN₃O₂S
CH$EXACT_MASS: 323.0495
CH$SMILES: CC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1
CH$IUPAC: InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
CH$LINK: CAS 50892-23-4
CH$LINK: CHEBI 32509
CH$LINK: KEGG C15617
CH$LINK: PUBCHEM CID:5694
CH$LINK: INCHIKEY SZRPDCCEHVWOJX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5492

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 17.863 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 324.0568
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6030201.1875
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$SPLASH: splash10-056r-0096000000-d699334a2352efe4482f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0964 C9H12N+ 1 134.0964 -0.36
  183.0914 C12H11N2+ 1 183.0917 -1.51
  196.0872 C12H10N3+ 4 196.0869 1.45
  215.0638 C12H11N2S+ 2 215.0637 0.48
  219.0683 C12H12ClN2+ 2 219.0684 -0.03
  231.0592 C9H14ClN3S+ 4 231.0591 0.19
  242.0746 C13H12N3S+ 1 242.0746 -0.36
  262.0676 C12H12N3O2S+ 1 262.0645 12.06
  263.0283 C12H10ClN3S+ 2 263.0278 1.84
  266.0508 C12H13ClN3S+ 2 266.0513 -1.97
  278.0513 C13H13ClN3S+ 1 278.0513 0.08
  280.0664 C13H15ClN3S+ 1 280.067 -1.96
  306.0463 C14H13ClN3OS+ 1 306.0462 0.2
  324.0569 C14H15ClN3O2S+ 1 324.0568 0.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  134.0964 8216.3 1
  183.0914 5576.1 1
  196.0872 13185.3 2
  215.0638 43001.2 9
  219.0683 265388.8 56
  231.0592 5674.4 1
  242.0746 259428.1 55
  262.0676 68792.3 14
  263.0283 23544.9 4
  266.0508 7437.3 1
  278.0513 4711721 999
  280.0664 13848.9 2
  306.0463 2896201.5 614
  324.0569 1037314.9 219
//