ACCESSION: MSBNK-LCSB-LU029353
RECORD_TITLE: Pirinixic acid; LC-ESI-QFT; MS2; CE: 45; 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 4906
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4904
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14883709.02344
MS$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$SPLASH: splash10-00or-5490000000-7f3c4e2c919e53fe7fdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.22
64.0066 C3N2- 1 64.0067 -1.44
65.0145 C3HN2- 1 65.0145 -0.36
70.9836 C2HNS- 1 70.9835 1.22
71.9913 C2H2NS- 1 71.9913 -0.74
90.0099 C4N3- 2 90.0098 0.97
130.0661 C9H8N- 2 130.0662 -0.74
138.997 C5H3N2OS- 4 138.9972 -1.28
145.0269 C7H3N3O- 1 145.0282 -8.67
145.077 C9H9N2- 1 145.0771 -1.18
169.0771 C11H9N2- 1 169.0771 -0.29
188.0541 C11H10NS- 1 188.0539 1.08
194.0724 C12H8N3- 4 194.0724 0.14
196.088 C12H10N3- 2 196.088 0.02
199.0334 C11H7N2S- 4 199.0335 -0.57
208.088 C13H10N3- 1 208.088 0.1
209.0956 C13H11N3- 1 209.0958 -1.21
226.0446 C12H8N3S- 5 226.0444 0.8
227.0522 C12H9N3S- 3 227.0523 -0.27
232.0646 C12H11ClN3- 3 232.0647 -0.52
242.0757 C13H12N3S- 1 242.0757 -0.08
248.0595 C12H11ClN3O- 3 248.0596 -0.4
262.021 C12H9ClN3S- 2 262.0211 -0.64
278.0523 C13H13ClN3S- 1 278.0524 -0.47
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.9756 105041.2 120
64.0066 2534.4 2
65.0145 531436.8 611
70.9836 3346.1 3
71.9913 19479.7 22
90.0099 4499.4 5
130.0661 31457.5 36
138.997 29981.6 34
145.0269 9064.2 10
145.077 12837.5 14
169.0771 393720.8 453
188.0541 2477.4 2
194.0724 44845.1 51
196.088 43654.2 50
199.0334 4190.1 4
208.088 2596.6 2
209.0956 4813.2 5
226.0446 4565.7 5
227.0522 97165.5 111
232.0646 8356 9
242.0757 16411.2 18
248.0595 7745.9 8
262.021 122186.9 140
278.0523 867819.2 999
//
