ACCESSION: MSBNK-LCSB-LU029305
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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9350
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9349
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8727053.1875
MS$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$SPLASH: splash10-0a4i-2910000000-dde3d16f7ff155cc06d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.83
52.0182 C3H2N+ 1 52.0182 1.11
53.0386 C4H5+ 1 53.0386 0.46
54.0338 C3H4N+ 1 54.0338 0.01
55.0179 C3H3O+ 2 55.0178 1.03
58.9949 C2H3S+ 1 58.995 -0.88
60.9839 C2H2Cl+ 1 60.984 -0.63
63.9948 CH3ClN+ 2 63.9949 -1.4
65.0385 C5H5+ 1 65.0386 -0.42
68.013 C3H2NO+ 2 68.0131 -0.75
71.9902 C2H2NS+ 1 71.9902 -0.46
75.9948 C2H3ClN+ 2 75.9949 -0.34
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 -0.18
80.0496 C5H6N+ 1 80.0495 1.84
83.9903 C3H2NS+ 1 83.9902 0.68
87.9948 C3H3ClN+ 2 87.9949 -0.83
91.0542 C7H7+ 1 91.0542 0
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.4
93.0699 C7H9+ 1 93.0699 0.61
94.0413 C6H6O+ 3 94.0413 0.15
94.0651 C6H8N+ 1 94.0651 -0.8
95.0492 C6H7O+ 3 95.0491 0.18
99.0012 C3H3N2S+ 1 99.0011 0.18
103.0543 C8H7+ 2 103.0542 0.25
104.0493 C7H6N+ 1 104.0495 -1.44
104.0622 C8H8+ 2 104.0621 1.54
105.0699 C8H9+ 2 105.0699 0.26
105.9512 C2HClNS+ 1 105.9513 -0.78
106.0652 C7H8N+ 1 106.0651 0.54
106.0776 C8H10+ 2 106.0777 -1
107.0855 C8H11+ 2 107.0855 -0.1
109.065 C7H9O+ 3 109.0648 2.09
111.0011 C4H3N2S+ 2 111.0011 -0.66
111.0441 C6H7O2+ 3 111.0441 0.28
115.0058 C4H4ClN2+ 2 115.0058 0.35
115.0543 C9H7+ 2 115.0542 0.24
116.0494 C8H6N+ 2 116.0495 -0.62
116.0621 C9H8+ 2 116.0621 0.21
117.0573 C8H7N+ 2 117.0573 0.07
117.0699 C9H9+ 2 117.0699 0.3
118.0651 C8H8N+ 2 118.0651 -0.48
118.0778 C9H10+ 2 118.0777 0.6
119.0604 C7H7N2+ 1 119.0604 0.35
119.073 C8H9N+ 2 119.073 0.52
119.0856 C9H11+ 2 119.0855 0.43
121.0395 C6H5N2O+ 2 121.0396 -1.41
123.0805 C8H11O+ 3 123.0804 0.19
128.0497 C9H6N+ 3 128.0495 1.39
128.0619 C10H8+ 2 128.0621 -0.9
129.0699 C10H9+ 2 129.0699 -0.04
130.0652 C9H8N+ 2 130.0651 0.36
131.073 C9H9N+ 2 131.073 0.61
131.0855 C10H11+ 2 131.0855 -0.11
131.967 C4H3ClNS+ 2 131.9669 0.67
132.0808 C9H10N+ 2 132.0808 0.28
133.0761 C8H9N2+ 2 133.076 0.44
134.0964 C9H12N+ 1 134.0964 -0.13
139.0309 C8H8Cl+ 4 139.0309 0.21
140.0494 C10H6N+ 4 140.0495 -0.78
141.0572 C10H7N+ 3 141.0573 -0.65
142.0526 C9H6N2+ 3 142.0525 0.57
142.0652 C10H8N+ 2 142.0651 0.23
143.073 C10H9N+ 2 143.073 0.36
144.0808 C10H10N+ 2 144.0808 0.16
144.9622 C4H2ClN2S+ 1 144.9622 -0.08
145.0259 C7H3N3O+ 1 145.0271 -8.04
145.0646 C10H9O+ 3 145.0648 -1.15
145.0886 C10H11N+ 2 145.0886 -0.14
146.0601 C9H8NO+ 2 146.06 0.25
148.0757 C9H10NO+ 2 148.0757 0.28
153.0465 C9H10Cl+ 4 153.0466 -0.27
153.0575 C11H7N+ 2 153.0573 1.19
154.0651 C11H8N+ 3 154.0651 -0.18
155.0605 C10H7N2+ 3 155.0604 0.84
156.0691 C10H8N2+ 2 156.0682 5.74
156.0808 C11H10N+ 3 156.0808 -0.04
157.0771 C9H14Cl+ 3 157.0779 -4.66
157.0886 C11H11N+ 2 157.0886 0.17
158.0964 C11H12N+ 1 158.0964 -0.01
159.0919 C10H11N2+ 1 159.0917 1.37
160.0758 C10H10NO+ 2 160.0757 0.56
162.037 C9H8NS+ 2 162.0372 -1.44
163.0307 C10H8Cl+ 4 163.0309 -1.49
164.052 C9H10NS+ 2 164.0528 -5.39
165.0466 C10H10Cl+ 4 165.0466 0.13
166.0652 C12H8N+ 3 166.0651 0.31
167.0602 C11H7N2+ 3 167.0604 -1.12
167.0728 C12H9N+ 3 167.073 -1.14
168.0682 C11H8N2+ 3 168.0682 0.18
169.076 C11H9N2+ 3 169.076 -0.08
170.0598 C11H8NO+ 2 170.06 -1.37
170.0839 C11H10N2+ 3 170.0838 0.39
171.0549 C10H7N2O+ 3 171.0553 -2.22
171.0917 C11H11N2+ 1 171.0917 0.23
172.0214 C10H6NS+ 2 172.0215 -1.02
172.0756 C11H10NO+ 2 172.0757 -0.34
173.0293 C10H7NS+ 2 173.0294 -0.56
173.0713 C7H12ClN3+ 3 173.0714 -1.01
174.0372 C10H8NS+ 2 174.0372 0.16
174.0913 C11H12NO+ 2 174.0913 0.04
175.0628 C10H9NO2+ 2 175.0628 0.29
175.0865 C10H11N2O+ 2 175.0866 -0.79
176.0524 C10H10NS+ 2 176.0528 -2.66
177.034 C10H8ClN+ 5 177.034 0.33
178.0417 C10H9ClN+ 5 178.0418 -0.34
179.0603 C12H7N2+ 3 179.0604 -0.51
180.0681 C12H8N2+ 3 180.0682 -0.57
181.0629 C13H9O+ 4 181.0648 -10.65
181.0666 C10H12ClN+ 4 181.0653 7.48
181.076 C12H9N2+ 3 181.076 -0.05
182.0839 C12H10N2+ 3 182.0838 0.22
183.0917 C12H11N2+ 1 183.0917 0.33
184.0869 C11H10N3+ 4 184.0869 -0.05
184.0994 C12H12N2+ 1 184.0995 -0.48
185.0709 C11H9N2O+ 3 185.0709 -0.25
185.1072 C12H13N2+ 1 185.1073 -0.79
186.0373 C11H8NS+ 2 186.0372 0.44
187.0324 C10H7N2S+ 4 187.0324 -0.5
187.0451 C11H9NS+ 2 187.045 0.38
188.0263 C11H7ClN+ 6 188.0262 0.59
188.053 C11H10NS+ 2 188.0528 1.05
188.1071 C12H14NO+ 1 188.107 0.69
189.0215 C10H6ClN2+ 3 189.0214 0.3
189.0481 C10H9N2S+ 4 189.0481 -0.21
190.0309 C10H8NOS+ 4 190.0321 -6.5
190.0417 C11H9ClN+ 5 190.0418 -0.49
192.0574 C11H11ClN+ 5 192.0575 -0.13
193.0636 C12H7N3+ 4 193.0634 1
194.0712 C12H8N3+ 4 194.0713 -0.24
195.0795 C12H9N3+ 5 195.0791 2.29
196.0869 C12H10N3+ 4 196.0869 0.13
198.0249 C11H6N2S+ 4 198.0246 1.31
198.1026 C12H12N3+ 2 198.1026 0.25
199.0324 C11H7N2S+ 4 199.0324 -0.36
199.0862 C12H11N2O+ 2 199.0866 -1.92
200.0405 C11H8N2S+ 4 200.0403 1.12
201.0481 C11H9N2S+ 4 201.0481 -0.07
201.1021 C12H13N2O+ 1 201.1022 -0.93
203.037 C11H8ClN2+ 3 203.0371 -0.07
204.045 C11H9ClN2+ 3 204.0449 0.48
207.0584 C10H11N2OS+ 5 207.0587 -1.42
207.0683 C11H12ClN2+ 3 207.0684 -0.18
207.079 C13H9N3+ 3 207.0791 -0.57
208.0871 C13H10N3+ 3 208.0869 0.85
209.0949 C13H11N3+ 1 209.0947 0.94
212.0279 C11H6N3S+ 5 212.0277 0.78
213.0479 C12H9N2S+ 4 213.0481 -0.93
214.0441 C13H10OS+ 5 214.0447 -2.59
214.0559 C12H10N2S+ 4 214.0559 -0.11
215.0637 C12H11N2S+ 2 215.0637 -0.37
216.0333 C13H9ClO+ 5 216.0336 -1.72
216.0448 C12H9ClN2+ 2 216.0449 -0.39
217.0404 C11H8ClN3+ 5 217.0401 1.06
217.0527 C12H10ClN2+ 2 217.0527 0.13
218.0605 C12H11ClN2+ 2 218.0605 0.08
219.0684 C12H12ClN2+ 2 219.0684 0.04
225.0475 C13H9N2S+ 3 225.0481 -2.84
226.0434 C12H8N3S+ 5 226.0433 0.18
227.0511 C12H9N3S+ 5 227.0512 -0.4
228.0588 C12H10N3S+ 5 228.059 -0.71
229.0669 C12H11N3S+ 3 229.0668 0.52
230.0482 C12H9ClN3+ 4 230.048 1.03
232.0634 C12H11ClN3+ 3 232.0636 -0.78
234.0011 C11H7ClN2S+ 3 234.0013 -0.74
240.0588 C13H10N3S+ 3 240.059 -0.86
242.0746 C13H12N3S+ 1 242.0746 -0.11
249.0246 C12H10ClN2S+ 1 249.0248 -0.87
262.0203 C12H9ClN3S+ 2 262.02 0.95
263.0274 C12H10ClN3S+ 2 263.0278 -1.87
278.0508 C13H13ClN3S+ 1 278.0513 -1.79
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
51.023 4234.7 2
52.0182 5725.1 2
53.0386 49769 25
54.0338 2882 1
55.0179 3502.6 1
58.9949 5387.3 2
60.9839 2656.4 1
63.9948 3389.8 1
65.0385 52414.7 26
68.013 5096.7 2
71.9902 374195.2 192
75.9948 178145.8 91
77.0385 21645 11
79.0542 679650.7 349
80.0496 3704.5 1
83.9903 12707.3 6
87.9948 12958.2 6
91.0542 72084.4 37
92.0495 7408.2 3
93.0573 3999.4 2
93.0699 23518.3 12
94.0413 4963.1 2
94.0651 3360.7 1
95.0492 147013.8 75
99.0012 11271.1 5
103.0543 433631.1 223
104.0493 4030.8 2
104.0622 3534.3 1
105.0699 1939931.9 999
105.9512 11688.9 6
106.0652 8463.8 4
106.0776 14258.3 7
107.0855 42545.7 21
109.065 7587 3
111.0011 6264.3 3
111.0441 11976.6 6
115.0058 15308.4 7
115.0543 87695.5 45
116.0494 15808.8 8
116.0621 13593.6 7
117.0573 24566.1 12
117.0699 57311.1 29
118.0651 19891.2 10
118.0778 2625.5 1
119.0604 3545.6 1
119.073 36124.2 18
119.0856 11504.1 5
121.0395 5729 2
123.0805 39684.3 20
128.0497 6033.7 3
128.0619 40608.5 20
129.0699 221720.1 114
130.0652 165091.8 85
131.073 33996.6 17
131.0855 32331.4 16
131.967 3556.6 1
132.0808 53442.8 27
133.0761 28879.4 14
134.0964 139821.9 72
139.0309 7159.8 3
140.0494 13232.1 6
141.0572 25307 13
142.0526 6218.1 3
142.0652 63839.7 32
143.073 122448.5 63
144.0808 412929.4 212
144.9622 5873.6 3
145.0259 8891.5 4
145.0646 8517.7 4
145.0886 36118.4 18
146.0601 6009.3 3
148.0757 9071.7 4
153.0465 9443.8 4
153.0575 4052 2
154.0651 87586.6 45
155.0605 62049.5 31
156.0691 60641.8 31
156.0808 294178.4 151
157.0771 18396.5 9
157.0886 129820.5 66
158.0964 183687.7 94
159.0919 13393.7 6
160.0758 46675 24
162.037 14421 7
163.0307 5314.7 2
164.052 3191.6 1
165.0466 9558.4 4
166.0652 7923.7 4
167.0602 12333.3 6
167.0728 15046.1 7
168.0682 208892.3 107
169.076 245745.4 126
170.0598 3392.1 1
170.0839 59057.5 30
171.0549 3088.6 1
171.0917 56623.7 29
172.0214 3251.5 1
172.0756 5663.9 2
173.0293 21042.7 10
173.0713 5655.9 2
174.0372 12816.1 6
174.0913 52594.2 27
175.0628 8157 4
175.0865 5003.1 2
176.0524 15489.5 7
177.034 11571.3 5
178.0417 29309.9 15
179.0603 20583.1 10
180.0681 16016.5 8
181.0629 3763 1
181.0666 4091.4 2
181.076 54953.6 28
182.0839 70293.7 36
183.0917 671449.4 345
184.0869 9963.4 5
184.0994 42656.9 21
185.0709 9798.3 5
185.1072 9189.3 4
186.0373 25879.5 13
187.0324 4263.4 2
187.0451 6241.7 3
188.0263 31843.1 16
188.053 35504 18
188.1071 4252 2
189.0215 50350.8 25
189.0481 44690.3 23
190.0309 5311.8 2
190.0417 56395.9 29
192.0574 84830.7 43
193.0636 21832.7 11
194.0712 29064.7 14
195.0795 7274.5 3
196.0869 33193 17
198.0249 4283.9 2
198.1026 6247.1 3
199.0324 5930.5 3
199.0862 6587 3
200.0405 22726.9 11
201.0481 6589 3
201.1021 14901.8 7
203.037 116685.7 60
204.045 137705.1 70
207.0584 10470 5
207.0683 9581 4
207.079 4875.9 2
208.0871 28925.1 14
209.0949 4936.8 2
212.0279 61523.7 31
213.0479 32538.4 16
214.0441 4247.8 2
214.0559 11618.1 5
215.0637 118674.8 61
216.0333 4843.2 2
216.0448 13084 6
217.0404 7846.8 4
217.0527 30173.2 15
218.0605 8260.5 4
219.0684 517066.2 266
225.0475 3212.4 1
226.0434 58983.5 30
227.0511 37007.6 19
228.0588 10892.6 5
229.0669 26447.1 13
230.0482 26033 13
232.0634 14364.8 7
234.0011 7483.5 3
240.0588 8342.5 4
242.0746 107438 55
249.0246 20355.3 10
262.0203 33905.3 17
263.0274 5862.9 3
278.0508 8527.7 4
//
