ACCESSION: MSBNK-LCSB-LU029356
RECORD_TITLE: Pirinixic acid; LC-ESI-QFT; MS2; CE: 90; 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 4896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4894
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 15170183.14844
MS$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$SPLASH: splash10-014i-9100000000-2c35fa99a929c0d803d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.7
64.0067 C3N2- 1 64.0067 -0.72
65.0145 C3HN2- 1 65.0145 0.11
70.9835 C2HNS- 1 70.9835 0.26
71.9914 C2H2NS- 1 71.9913 0.74
90.0098 C4N3- 2 90.0098 0.13
95.979 C3N2S- 1 95.9788 1.96
130.0662 C9H8N- 2 130.0662 -0.27
145.0772 C9H9N2- 1 145.0771 0.29
154.0537 C10H6N2- 3 154.0536 0.12
168.0694 C11H8N2- 3 168.0693 0.6
169.077 C11H9N2- 1 169.0771 -0.47
194.0722 C12H8N3- 4 194.0724 -0.72
226.0443 C12H8N3S- 5 226.0444 -0.62
262.0216 C12H9ClN3S- 2 262.0211 1.69
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.9757 124940.9 460
64.0067 23581.2 86
65.0145 270792 999
70.9835 4050.3 14
71.9914 2707.9 9
90.0098 18751.8 69
95.979 4842.8 17
130.0662 18151.6 66
145.0772 9446.5 34
154.0537 6671.8 24
168.0694 8243.2 30
169.077 12911 47
194.0722 9676.1 35
226.0443 4838.9 17
262.0216 5341.9 19
//
