ACCESSION: MSBNK-LCSB-LU029304
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9287
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.857 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 324.0568
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7960547.1875
MS$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$SPLASH: splash10-066r-1980000000-95ea09a85692a3fe3630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.89
58.9951 C2H3S+ 1 58.995 0.92
59.9904 CH2NS+ 1 59.9902 2.57
65.0385 C5H5+ 1 65.0386 -0.79
71.9902 C2H2NS+ 1 71.9902 -1.03
75.9948 C2H3ClN+ 2 75.9949 -0.83
77.0384 C6H5+ 1 77.0386 -2.18
79.0542 C6H7+ 1 79.0542 -0.92
83.9903 C3H2NS+ 1 83.9902 0.8
87.9948 C3H3ClN+ 2 87.9949 -0.37
89.0387 C7H5+ 1 89.0386 1.94
91.0541 C7H7+ 1 91.0542 -1.41
93.0699 C7H9+ 1 93.0699 0.05
95.0491 C6H7O+ 3 95.0491 -0.54
99.001 C3H3N2S+ 2 99.0011 -1.82
103.0542 C8H7+ 2 103.0542 -0.63
105.0699 C8H9+ 2 105.0699 -0.25
105.9513 C2HClNS+ 1 105.9513 0.01
106.0655 C7H8N+ 1 106.0651 3.12
106.0778 C8H10+ 2 106.0777 0.72
107.0854 C8H11+ 2 107.0855 -0.88
111.0441 C6H7O2+ 3 111.0441 0.01
115.0056 C4H4ClN2+ 2 115.0058 -1.09
115.0541 C9H7+ 2 115.0542 -0.67
116.0492 C8H6N+ 2 116.0495 -2.77
117.0573 C8H7N+ 2 117.0573 0.09
117.0698 C9H9+ 2 117.0699 -0.78
118.0651 C8H8N+ 2 118.0651 -0.39
119.073 C8H9N+ 2 119.073 0.1
119.0856 C9H11+ 2 119.0855 0.39
121.0395 C6H5N2O+ 2 121.0396 -0.76
123.0804 C8H11O+ 3 123.0804 -0.74
128.0621 C10H8+ 2 128.0621 0.09
129.0698 C10H9+ 2 129.0699 -0.6
130.0651 C9H8N+ 2 130.0651 -0.31
131.073 C9H9N+ 2 131.073 0.29
131.0854 C10H11+ 2 131.0855 -1.01
132.0807 C9H10N+ 2 132.0808 -0.38
133.0758 C8H9N2+ 2 133.076 -1.72
134.0963 C9H12N+ 1 134.0964 -0.57
139.0308 C8H8Cl+ 4 139.0309 -0.54
141.0698 C11H9+ 2 141.0699 -0.21
142.0651 C10H8N+ 2 142.0651 0.15
143.0729 C10H9N+ 2 143.073 -0.15
144.0807 C10H10N+ 3 144.0808 -0.34
144.962 C4H2ClN2S+ 1 144.9622 -1.2
145.0885 C10H11N+ 2 145.0886 -0.63
148.0753 C9H10NO+ 2 148.0757 -2.35
153.0465 C9H10Cl+ 4 153.0466 -0.51
154.0651 C11H8N+ 3 154.0651 -0.41
155.0603 C10H7N2+ 3 155.0604 -0.17
155.0727 C11H9N+ 3 155.073 -1.56
156.0693 C9H13Cl+ 3 156.07 -4.44
156.0807 C11H10N+ 3 156.0808 -0.26
157.0761 C10H9N2+ 3 157.076 0.17
157.0886 C11H11N+ 2 157.0886 -0.14
158.0964 C11H12N+ 1 158.0964 -0.31
159.0916 C10H11N2+ 1 159.0917 -0.56
160.0755 C10H10NO+ 2 160.0757 -0.88
162.0376 C9H8NS+ 1 162.0372 2.31
162.0914 C10H12NO+ 2 162.0913 0.67
163.0309 C10H8Cl+ 4 163.0309 -0.01
164.0529 C9H10NS+ 2 164.0528 0.55
165.0466 C10H10Cl+ 4 165.0466 0.3
166.0649 C12H8N+ 3 166.0651 -1.08
167.073 C12H9N+ 3 167.073 0.13
168.0682 C11H8N2+ 3 168.0682 -0.2
169.0759 C11H9N2+ 3 169.076 -0.45
170.0837 C11H10N2+ 3 170.0838 -1.06
171.0916 C11H11N2+ 1 171.0917 -0.32
173.0208 C8H3N3O2+ 2 173.022 -7.05
173.0293 C10H7NS+ 2 173.0294 -0.3
174.0372 C10H8NS+ 2 174.0372 -0.2
174.0913 C11H12NO+ 2 174.0913 -0.23
175.0627 C10H9NO2+ 2 175.0628 -0.25
175.0867 C10H11N2O+ 2 175.0866 0.85
176.0524 C10H10NS+ 2 176.0528 -2.33
178.0418 C10H9ClN+ 5 178.0418 0.08
179.0603 C12H7N2+ 3 179.0604 -0.35
180.0682 C12H8N2+ 3 180.0682 0.26
181.0759 C12H9N2+ 3 181.076 -0.56
182.0838 C12H10N2+ 3 182.0838 -0.45
183.0917 C12H11N2+ 1 183.0917 -0.02
184.0995 C12H12N2+ 1 184.0995 0.01
185.1071 C12H13N2+ 1 185.1073 -0.96
186.0373 C11H8NS+ 2 186.0372 0.68
187.0451 C11H9NS+ 2 187.045 0.54
188.0263 C11H7ClN+ 6 188.0262 0.67
188.0529 C11H10NS+ 2 188.0528 0.15
188.1069 C12H14NO+ 1 188.107 -0.37
189.0214 C10H6ClN2+ 2 189.0214 0.06
189.048 C10H9N2S+ 4 189.0481 -0.46
190.0308 C10H7ClN2+ 4 190.0292 8.11
190.0418 C11H9ClN+ 5 190.0418 -0.26
191.0498 C11H10ClN+ 6 191.0496 0.81
192.0574 C11H11ClN+ 5 192.0575 -0.37
193.0635 C12H7N3+ 4 193.0634 0.29
194.0716 C12H8N3+ 4 194.0713 1.49
195.0791 C12H9N3+ 4 195.0791 -0.05
196.0869 C12H10N3+ 4 196.0869 -0.26
197.0944 C12H11N3+ 2 197.0947 -1.55
198.0255 C11H6N2S+ 3 198.0246 4.32
198.1026 C12H12N3+ 2 198.1026 0.18
199.0865 C12H11N2O+ 2 199.0866 -0.31
200.0402 C11H8N2S+ 4 200.0403 -0.33
201.0479 C11H9N2S+ 4 201.0481 -1.21
201.1021 C12H13N2O+ 1 201.1022 -0.78
203.037 C11H8ClN2+ 3 203.0371 -0.21
204.0449 C11H9ClN2+ 3 204.0449 -0.11
207.0585 C10H11N2OS+ 4 207.0587 -0.61
207.0685 C11H12ClN2+ 3 207.0684 0.63
207.0783 C13H9N3+ 3 207.0791 -3.74
208.0869 C13H10N3+ 3 208.0869 -0.02
209.0947 C13H11N3+ 1 209.0947 -0.07
212.0276 C11H6N3S+ 5 212.0277 -0.28
213.048 C12H9N2S+ 4 213.0481 -0.48
214.0557 C12H10N2S+ 4 214.0559 -0.88
215.0637 C12H11N2S+ 2 215.0637 -0.29
216.0338 C13H9ClO+ 6 216.0336 0.77
216.0448 C12H9ClN2+ 2 216.0449 -0.58
217.0404 C11H8ClN3+ 5 217.0401 1.22
217.0526 C12H10ClN2+ 2 217.0527 -0.27
217.0795 C12H13N2S+ 2 217.0794 0.47
218.0611 C12H11ClN2+ 3 218.0605 2.55
219.0683 C12H12ClN2+ 2 219.0684 -0.43
220.0765 C12H13ClN2+ 2 220.0762 1.26
226.0431 C12H8N3S+ 5 226.0433 -1
227.0511 C12H9N3S+ 5 227.0512 -0.43
228.0592 C12H10N3S+ 5 228.059 0.93
229.0667 C12H11N3S+ 3 229.0668 -0.31
230.0479 C12H9ClN3+ 4 230.048 -0.33
231.0582 C12H11N2OS+ 4 231.0587 -2.15
232.0634 C12H11ClN3+ 3 232.0636 -0.93
234.0022 C11H7ClN2S+ 2 234.0013 3.68
240.059 C13H10N3S+ 3 240.059 -0.17
242.0745 C13H12N3S+ 1 242.0746 -0.69
243.0831 C13H13N3S+ 1 243.0825 2.79
245.0715 C13H12ClN3+ 2 245.0714 0.41
249.0247 C12H10ClN2S+ 1 249.0248 -0.32
262.0201 C12H9ClN3S+ 2 262.02 0.14
263.028 C12H10ClN3S+ 2 263.0278 0.45
278.0512 C13H13ClN3S+ 1 278.0513 -0.57
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
53.0386 7949.5 3
58.9951 3509.7 1
59.9904 2996.1 1
65.0385 23059.1 10
71.9902 221215.4 101
75.9948 178112.6 81
77.0384 4788.5 2
79.0542 129496.4 59
83.9903 3315.1 1
87.9948 13885.9 6
89.0387 3362.8 1
91.0541 21507 9
93.0699 21262.2 9
95.0491 22321.6 10
99.001 5650.4 2
103.0542 91903 42
105.0699 870344.1 400
105.9513 7023 3
106.0655 2820.9 1
106.0778 4101.7 1
107.0854 32267.3 14
111.0441 19809.5 9
115.0056 17599.2 8
115.0541 27280.5 12
116.0492 4179.3 1
117.0573 7890.4 3
117.0698 50443.7 23
118.0651 5424.9 2
119.073 17511.7 8
119.0856 6009.7 2
121.0395 9656.4 4
123.0804 32239.1 14
128.0621 5652.4 2
129.0698 87850 40
130.0651 65196.4 29
131.073 18100.3 8
131.0854 22764.1 10
132.0807 50247 23
133.0758 19626.6 9
134.0963 209003.3 96
139.0308 7177.2 3
141.0698 7561.6 3
142.0651 26814.8 12
143.0729 35319.2 16
144.0807 221212.7 101
144.962 4861.3 2
145.0885 42135.7 19
148.0753 3866.5 1
153.0465 11095.3 5
154.0651 33018.5 15
155.0603 13560.2 6
155.0727 22556 10
156.0693 29676.8 13
156.0807 217248.1 99
157.0761 9630 4
157.0886 62199.2 28
158.0964 219204.2 100
159.0916 25560.7 11
160.0755 22614.3 10
162.0376 5217.5 2
162.0914 3020.6 1
163.0309 3461.1 1
164.0529 5391.7 2
165.0466 10449.5 4
166.0649 5941 2
167.073 8708.2 4
168.0682 79088.9 36
169.0759 127051.7 58
170.0837 43713.7 20
171.0916 60236.2 27
173.0208 10037 4
173.0293 13706.8 6
174.0372 10455.5 4
174.0913 77803.6 35
175.0627 3065.9 1
175.0867 4747.2 2
176.0524 21371.5 9
178.0418 24989.2 11
179.0603 8218.4 3
180.0682 9355.4 4
181.0759 32298.1 14
182.0838 43306.4 19
183.0917 821619.1 377
184.0995 72705.1 33
185.1071 9825.8 4
186.0373 10417.7 4
187.0451 4204 1
188.0263 11668.3 5
188.0529 59999.3 27
188.1069 6992.4 3
189.0214 22695.3 10
189.048 50466.4 23
190.0308 3169.6 1
190.0418 54610.5 25
191.0498 9479.6 4
192.0574 150446.3 69
193.0635 12240.9 5
194.0716 17631.9 8
195.0791 7572.4 3
196.0869 102869.4 47
197.0944 3124.9 1
198.0255 3564.4 1
198.1026 8055.3 3
199.0865 4916 2
200.0402 26090.3 11
201.0479 6170.7 2
201.1021 26006 11
203.037 46554.3 21
204.0449 145418 66
207.0585 31891.5 14
207.0685 17663.1 8
207.0783 4282.3 1
208.0869 60705.5 27
209.0947 7982.9 3
212.0276 59062.9 27
213.048 48316.9 22
214.0557 9325.6 4
215.0637 431724.3 198
216.0338 2994.9 1
216.0448 9559.7 4
217.0404 6517.4 2
217.0526 28021.6 12
217.0795 11892.3 5
218.0611 11127.9 5
219.0683 2172261.8 999
220.0765 5022.3 2
226.0431 25686.3 11
227.0511 70329.9 32
228.0592 15269.2 7
229.0667 59020 27
230.0479 39269 18
231.0582 7080.7 3
232.0634 23778.5 10
234.0022 3159.2 1
240.059 8483.5 3
242.0745 694278.4 319
243.0831 3973.3 1
245.0715 5500 2
249.0247 79389.5 36
262.0201 49492.8 22
263.028 49161.6 22
278.0512 242452.8 111
//
