ACCESSION: MSBNK-LCSB-LU029303
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 9387
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9382
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 324.0568
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8709124.203125
MS$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$SPLASH: splash10-016r-0190000000-e41676be7f5828406f7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.46
71.9902 C2H2NS+ 1 71.9902 -0.46
75.9948 C2H3ClN+ 2 75.9949 -0.14
77.0388 C6H5+ 1 77.0386 2.88
79.029 C4H3N2+ 1 79.0291 -0.98
79.0542 C6H7+ 1 79.0542 -0.08
91.0543 C7H7+ 1 91.0542 1
93.07 C7H9+ 1 93.0699 1.27
103.0544 C8H7+ 2 103.0542 1.44
105.0699 C8H9+ 2 105.0699 -0.25
107.0856 C8H11+ 2 107.0855 0.54
115.0058 C4H4ClN2+ 2 115.0058 0.81
117.0699 C9H9+ 2 117.0699 -0.22
129.0696 C10H9+ 3 129.0699 -2.17
130.0653 C9H8N+ 2 130.0651 1.29
131.0728 C9H9N+ 2 131.073 -0.9
132.0807 C9H10N+ 2 132.0808 -0.64
133.0761 C8H9N2+ 2 133.076 0.9
134.0964 C9H12N+ 1 134.0964 -0.36
142.0653 C10H8N+ 2 142.0651 1.31
143.073 C10H9N+ 2 143.073 0.57
144.0807 C10H10N+ 3 144.0808 -0.79
145.0886 C10H11N+ 2 145.0886 0.18
154.065 C11H8N+ 3 154.0651 -1.07
156.0807 C11H10N+ 3 156.0808 -0.24
157.0765 C10H9N2+ 2 157.076 2.81
157.0886 C11H11N+ 2 157.0886 0.27
158.0964 C11H12N+ 1 158.0964 -0.1
159.0917 C10H11N2+ 1 159.0917 0.03
160.0758 C10H10NO+ 2 160.0757 0.75
164.0529 C9H10NS+ 2 164.0528 0.47
168.0686 C11H8N2+ 2 168.0682 2.17
169.0759 C11H9N2+ 3 169.076 -0.89
170.0841 C11H10N2+ 3 170.0838 1.65
171.0914 C11H11N2+ 1 171.0917 -1.38
173.0212 C8H3N3O2+ 2 173.022 -4.3
174.037 C10H8NS+ 2 174.0372 -0.89
174.0914 C11H12NO+ 2 174.0913 0.22
176.0527 C10H10NS+ 2 176.0528 -1.1
178.0419 C10H9ClN+ 5 178.0418 0.35
181.0756 C12H9N2+ 3 181.076 -2.49
182.0838 C12H10N2+ 3 182.0838 -0.03
183.0917 C12H11N2+ 1 183.0917 0.16
184.0993 C12H12N2+ 1 184.0995 -1.06
188.0529 C11H10NS+ 2 188.0528 0.32
189.048 C10H9N2S+ 4 189.0481 -0.46
190.0419 C11H9ClN+ 6 190.0418 0.31
192.0574 C11H11ClN+ 5 192.0575 -0.36
196.0869 C12H10N3+ 4 196.0869 -0.03
198.1025 C12H12N3+ 2 198.1026 -0.28
200.0405 C11H8N2S+ 4 200.0403 1.04
201.1017 C12H13N2O+ 1 201.1022 -2.6
203.0373 C11H8ClN2+ 3 203.0371 1.21
204.0447 C11H9ClN2+ 2 204.0449 -1.09
207.0585 C10H11N2OS+ 4 207.0587 -0.91
208.0871 C13H10N3+ 3 208.0869 0.78
209.0955 C13H11N3+ 2 209.0947 3.5
212.0279 C11H6N3S+ 5 212.0277 1.14
213.0478 C12H9N2S+ 4 213.0481 -1.21
215.0637 C12H11N2S+ 2 215.0637 -0.16
217.0537 C12H10ClN2+ 3 217.0527 4.56
217.0791 C12H13N2S+ 2 217.0794 -1.3
218.0615 C12H11ClN2+ 3 218.0605 4.56
219.0683 C12H12ClN2+ 2 219.0684 -0.31
220.0763 C12H13ClN2+ 2 220.0762 0.69
226.0439 C12H8N3S+ 5 226.0433 2.54
227.0508 C12H9N3S+ 5 227.0512 -1.48
228.0589 C12H10N3S+ 5 228.059 -0.44
229.0669 C12H11N3S+ 3 229.0668 0.32
230.0474 C12H9ClN3+ 3 230.048 -2.42
231.0589 C9H14ClN3S+ 4 231.0591 -0.87
232.0629 C12H11ClN3+ 2 232.0636 -2.88
242.0621 C14H12NOS+ 3 242.0634 -5.39
242.0745 C13H12N3S+ 1 242.0746 -0.61
245.0711 C13H12ClN3+ 2 245.0714 -1.45
249.0247 C12H10ClN2S+ 1 249.0248 -0.44
262.0207 C12H9ClN3S+ 2 262.02 2.47
262.0671 C12H12N3O2S+ 1 262.0645 9.97
263.0278 C12H10ClN3S+ 2 263.0278 -0.02
266.0507 C12H13ClN3S+ 2 266.0513 -2.31
278.0512 C13H13ClN3S+ 1 278.0513 -0.36
280.0659 C13H15ClN3S+ 1 280.067 -3.81
306.0461 C14H13ClN3OS+ 1 306.0462 -0.29
324.0572 C14H15ClN3O2S+ 1 324.0568 1.12
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
65.0387 4493.9 1
71.9902 53754.2 17
75.9948 57254.3 18
77.0388 5409.7 1
79.029 3189 1
79.0542 6745.6 2
91.0543 3509.4 1
93.07 5943 1
103.0544 6036.1 1
105.0699 83320.1 27
107.0856 6097.5 1
115.0058 6812.9 2
117.0699 11023.1 3
129.0696 7034.1 2
130.0653 8441.4 2
131.0728 4592.4 1
132.0807 12081.4 3
133.0761 3234.7 1
134.0964 114714.6 37
142.0653 3924.5 1
143.073 3217.4 1
144.0807 29372.6 9
145.0886 8023.2 2
154.065 3854.7 1
156.0807 42332.4 13
157.0765 3158.8 1
157.0886 7628.5 2
158.0964 74336.3 24
159.0917 15444.3 5
160.0758 7797.7 2
164.0529 5077.5 1
168.0686 6373.6 2
169.0759 27031.5 8
170.0841 7221.5 2
171.0914 17385.3 5
173.0212 3097.3 1
174.037 5437.3 1
174.0914 21783.6 7
176.0527 23613.7 7
178.0419 7555.1 2
181.0756 3754.8 1
182.0838 8983.7 2
183.0917 263494.6 86
184.0993 33419.9 10
188.0529 36755.6 12
189.048 15087.5 4
190.0419 5710.5 1
192.0574 73343.2 24
196.0869 154383.8 50
198.1025 6797.7 2
200.0405 8547.5 2
201.1017 12759.4 4
203.0373 4764.7 1
204.0447 35330.8 11
207.0585 21205.2 6
208.0871 29985 9
209.0955 4789.9 1
212.0279 19175 6
213.0478 20423 6
215.0637 581286.6 190
217.0537 6157.6 2
217.0791 23914.5 7
218.0615 3781.3 1
219.0683 2762835.2 904
220.0763 8411.3 2
226.0439 4447.7 1
227.0508 29756.2 9
228.0589 5973.6 1
229.0669 51979.1 17
230.0474 21956.5 7
231.0589 19846.8 6
232.0629 15150.3 4
242.0621 82451.5 26
242.0745 1591587.1 521
245.0711 5950.6 1
249.0247 100592.9 32
262.0207 22795 7
262.0671 15178.8 4
263.0278 131454.9 43
266.0507 6483 2
278.0512 3051157.2 999
280.0659 5827.3 1
306.0461 171681.1 56
324.0572 10439.6 3
//
