ACCESSION: MSBNK-LCSB-LU029351
RECORD_TITLE: Pirinixic acid; 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 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 4901
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4897
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 NEGATIVE
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 17.832 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 317.1395
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0422
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12300554.36914
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$SPLASH: splash10-004i-0090000000-f0ae35ca678a60686ab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9972 C5H3N2OS- 4 138.9972 0.58
  169.0771 C11H9N2- 1 169.0771 0.16
  243.0598 C13H11N2OS- 2 243.0598 0.08
  248.0598 C12H11ClN3O- 3 248.0596 0.65
  264.0372 C12H11ClN3S- 2 264.0368 1.46
  278.0525 C13H13ClN3S- 1 278.0524 0.3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  138.9972 109818.7 22
  169.0771 42443.6 8
  243.0598 30053.4 6
  248.0598 426165.2 88
  264.0372 7449.1 1
  278.0525 4833854 999
//