ACCESSION: MSBNK-LCSB-LU029354
RECORD_TITLE: Pirinixic acid; LC-ESI-QFT; MS2; CE: 60; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4382
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 60
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$CHROMATOGRAPHY: RETENTION_TIME 17.852 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 429.0791
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0422
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11753015.59961
MS$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$SPLASH: splash10-014i-9420000000-59f5ba0745af4e962dcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.18
64.0067 C3N2- 1 64.0067 0.82
65.0146 C3HN2- 1 65.0145 0.47
70.9836 C2HNS- 1 70.9835 0.84
71.9914 C2H2NS- 1 71.9913 0.37
90.0099 C4N3- 2 90.0098 1.43
121.9945 C5H2N2S- 3 121.9944 0.4
130.0663 C9H8N- 2 130.0662 0.69
138.9973 C5H3N2OS- 4 138.9972 0.93
145.0269 C7H3N3O- 1 145.0282 -8.43
145.0771 C9H9N2- 1 145.0771 0.12
154.0536 C10H6N2- 3 154.0536 -0.48
167.0613 C11H7N2- 3 167.0615 -0.74
168.0696 C11H8N2- 3 168.0693 1.83
169.0773 C11H9N2- 1 169.0771 1.31
194.0726 C12H8N3- 4 194.0724 1.29
196.0882 C12H10N3- 2 196.088 1.1
199.0338 C11H7N2S- 4 199.0335 1.44
208.0881 C13H10N3- 1 208.088 0.26
226.0448 C12H8N3S- 5 226.0444 1.52
227.0526 C12H9N3S- 3 227.0523 1.27
248.0057 C11H7ClN3S- 4 248.0055 1.13
262.0215 C12H9ClN3S- 2 262.0211 1.42
278.0529 C13H13ClN3S- 1 278.0524 1.71
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.9757 114192.5 263
64.0067 6867.3 15
65.0146 433272.3 999
70.9836 5207.8 12
71.9914 9360.2 21
90.0099 10158.8 23
121.9945 2077 4
130.0663 31042.5 71
138.9973 7887.3 18
145.0269 9207.3 21
145.0771 18890.5 43
154.0536 3812.1 8
167.0613 2651.5 6
168.0696 2269.8 5
169.0773 191048.6 440
194.0726 13098 30
196.0882 22750.4 52
199.0338 5276.2 12
208.0881 3222.9 7
226.0448 7861.7 18
227.0526 23745.2 54
248.0057 8158.5 18
262.0215 74347.8 171
278.0529 41445.7 95
//
