ACCESSION: MSBNK-LCSB-LU029355
RECORD_TITLE: Pirinixic acid; LC-ESI-QFT; MS2; CE: 75; 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 4364
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4363
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12987363.76953
MS$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$SPLASH: splash10-014i-9200000000-46e15666313253c0544f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.24
64.0067 C3N2- 1 64.0067 -0.37
65.0145 C3HN2- 1 65.0145 0.11
70.9836 C2HNS- 1 70.9835 0.95
71.9914 C2H2NS- 1 71.9913 0.48
90.0098 C4N3- 1 90.0098 -0.1
95.9789 C3N2S- 1 95.9788 0.95
130.0663 C9H8N- 2 130.0662 0.69
145.0273 C7H3N3O- 2 145.0282 -5.59
145.0772 C9H9N2- 1 145.0771 0.23
154.0538 C10H6N2- 2 154.0536 1.1
168.0697 C11H8N2- 2 168.0693 2.38
169.0773 C11H9N2- 1 169.0771 0.95
194.0725 C12H8N3- 4 194.0724 0.66
196.0884 C12H10N3- 2 196.088 2.19
199.034 C11H7N2S- 4 199.0335 2.13
226.0444 C12H8N3S- 5 226.0444 -0.23
227.0528 C12H9N3S- 3 227.0523 2.21
262.0215 C12H9ClN3S- 2 262.0211 1.42
278.0541 C13H13ClN3S- 1 278.0524 5.88
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.9757 115372.8 343
64.0067 16108.4 47
65.0145 335524 999
70.9836 2684 7
71.9914 4849.9 14
90.0098 13417.8 39
95.9789 4196.1 12
130.0663 27505.7 81
145.0273 4819.8 14
145.0772 17843 53
154.0538 6674.2 19
168.0697 4972.8 14
169.0773 62219 185
194.0725 7107.6 21
196.0884 3190.9 9
199.034 3445.7 10
226.0444 12557.5 37
227.0528 2742.3 8
262.0215 35229.5 104
278.0541 3076.2 9
//
