ACCESSION: MSBNK-LCSB-LU029306
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 9321
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9318
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8806713.25
MS$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$SPLASH: splash10-0a6r-3900000000-9e215b72270190c3498a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.61
52.0182 C3H2N+ 1 52.0182 0.96
53.0386 C4H5+ 1 53.0386 0.75
54.0339 C3H4N+ 1 54.0338 0.93
55.0179 C3H3O+ 2 55.0178 1.17
58.995 C2H3S+ 1 58.995 0.54
59.9903 CH2NS+ 1 59.9902 0.23
60.984 C2H2Cl+ 1 60.984 0.3
65.0385 C5H5+ 1 65.0386 -0.42
68.0131 C3H2NO+ 2 68.0131 -0.53
71.9902 C2H2NS+ 1 71.9902 -0.46
75.9948 C2H3ClN+ 2 75.9949 -0.54
77.0385 C6H5+ 1 77.0386 -0.88
79.0542 C6H7+ 1 79.0542 -0.18
80.0493 C5H6N+ 1 80.0495 -1.69
83.9903 C3H2NS+ 1 83.9902 0.59
87.9949 C3H3ClN+ 2 87.9949 0.65
91.0542 C7H7+ 1 91.0542 0.25
92.0496 C6H6N+ 1 92.0495 0.88
93.0576 C6H7N+ 1 93.0573 3.02
93.07 C7H9+ 1 93.0699 1.19
94.0412 C6H6O+ 3 94.0413 -0.9
94.0651 C6H8N+ 1 94.0651 0.09
95.0492 C6H7O+ 3 95.0491 0.26
99.0013 C3H3N2S+ 1 99.0011 1.18
103.0543 C8H7+ 2 103.0542 0.25
104.0495 C7H6N+ 1 104.0495 0.68
104.0622 C8H8+ 2 104.0621 1.54
105.0699 C8H9+ 2 105.0699 0.18
105.9513 C2HClNS+ 1 105.9513 0.45
106.0652 C7H8N+ 1 106.0651 0.46
106.0777 C8H10+ 2 106.0777 -0.14
107.0855 C8H11+ 2 107.0855 -0.17
109.0649 C7H9O+ 3 109.0648 1.39
111.0443 C6H7O2+ 3 111.0441 1.92
115.0542 C9H7+ 2 115.0542 0.17
116.0495 C8H6N+ 2 116.0495 -0.16
116.062 C9H8+ 2 116.0621 -0.71
117.0573 C8H7N+ 2 117.0573 0.33
117.0699 C9H9+ 2 117.0699 -0.15
118.0651 C8H8N+ 2 118.0651 -0.03
118.0777 C9H10+ 2 118.0777 -0.31
119.0601 C7H7N2+ 1 119.0604 -2.34
119.0729 C8H9N+ 2 119.073 -0.25
119.0856 C9H11+ 2 119.0855 0.24
123.0805 C8H11O+ 3 123.0804 0.25
128.0496 C9H6N+ 3 128.0495 0.67
128.0621 C10H8+ 2 128.0621 0.05
129.0698 C10H9+ 2 129.0699 -0.4
130.0651 C9H8N+ 2 130.0651 0.12
131.0731 C9H9N+ 2 131.073 0.84
131.0855 C10H11+ 2 131.0855 -0.58
131.9671 C4H3ClNS+ 2 131.9669 1.37
132.0808 C9H10N+ 2 132.0808 0.05
133.0761 C8H9N2+ 2 133.076 0.44
134.0964 C9H12N+ 1 134.0964 0.09
139.0312 C8H8Cl+ 3 139.0309 2.08
140.0494 C10H6N+ 3 140.0495 -0.24
141.0572 C10H7N+ 2 141.0573 -0.43
141.0699 C11H9+ 2 141.0699 0.2
142.0524 C9H6N2+ 4 142.0525 -0.71
142.0652 C10H8N+ 2 142.0651 0.66
143.073 C10H9N+ 2 143.073 0.36
144.0808 C10H10N+ 2 144.0808 0.16
144.962 C4H2ClN2S+ 1 144.9622 -1.34
145.026 C7H3N3O+ 1 145.0271 -7.51
145.0648 C10H9O+ 4 145.0648 0.32
145.0887 C10H11N+ 2 145.0886 0.39
146.06 C9H8NO+ 2 146.06 -0.38
148.0758 C9H10NO+ 2 148.0757 0.49
153.0572 C11H7N+ 3 153.0573 -0.6
154.0651 C11H8N+ 3 154.0651 0.12
155.0604 C10H7N2+ 3 155.0604 0.45
155.0726 C3H13N3O2S+ 3 155.0723 2.07
156.0689 C10H8N2+ 2 156.0682 4.47
156.0808 C11H10N+ 3 156.0808 0.05
157.0773 C9H14Cl+ 3 157.0779 -3.59
157.0886 C11H11N+ 2 157.0886 0.17
158.0965 C11H12N+ 1 158.0964 0.19
159.0917 C10H11N2+ 1 159.0917 0.32
160.0757 C10H10NO+ 2 160.0757 -0.1
162.0372 C9H8NS+ 2 162.0372 -0.13
163.0308 C10H8Cl+ 4 163.0309 -0.37
165.0466 C10H10Cl+ 4 165.0466 0.23
166.0653 C12H8N+ 3 166.0651 1.04
167.0604 C11H7N2+ 3 167.0604 0.34
167.073 C12H9N+ 3 167.073 0.23
168.0683 C11H8N2+ 3 168.0682 0.45
169.0761 C11H9N2+ 3 169.076 0.19
170.0599 C11H8NO+ 2 170.06 -0.74
170.0838 C11H10N2+ 3 170.0838 -0.15
171.0554 C10H7N2O+ 3 171.0553 0.72
171.0917 C11H11N2+ 1 171.0917 0.41
172.0216 C10H6NS+ 2 172.0215 0.31
172.0757 C11H10NO+ 2 172.0757 0.28
173.0216 C8H3N3O2+ 2 173.022 -2.1
173.0293 C10H7NS+ 2 173.0294 -0.38
173.0713 C7H12ClN3+ 3 173.0714 -0.92
174.0374 C10H8NS+ 2 174.0372 1.3
174.0914 C11H12NO+ 2 174.0913 0.31
175.0863 C10H11N2O+ 2 175.0866 -1.75
176.0528 C10H10NS+ 2 176.0528 -0.15
178.0416 C10H9ClN+ 5 178.0418 -0.94
179.0603 C12H7N2+ 3 179.0604 -0.43
180.0682 C12H8N2+ 3 180.0682 -0.15
181.0645 C13H9O+ 4 181.0648 -1.88
181.0664 C10H12ClN+ 4 181.0653 6.3
181.076 C12H9N2+ 3 181.076 -0.3
182.0839 C12H10N2+ 3 182.0838 0.39
183.0917 C12H11N2+ 1 183.0917 0.41
184.0871 C11H10N3+ 4 184.0869 0.77
184.0995 C12H12N2+ 1 184.0995 0.18
185.071 C11H9N2O+ 3 185.0709 0.16
185.1071 C12H13N2+ 1 185.1073 -1.37
186.037 C11H8NS+ 2 186.0372 -1.04
187.0324 C10H7N2S+ 4 187.0324 -0.34
187.045 C11H9NS+ 2 187.045 -0.11
188.0263 C11H7ClN+ 6 188.0262 1
188.0529 C11H10NS+ 2 188.0528 0.48
189.0215 C10H6ClN2+ 3 189.0214 0.62
189.0477 C10H9N2S+ 4 189.0481 -1.99
190.0418 C11H9ClN+ 5 190.0418 0.15
191.05 C11H10ClN+ 6 191.0496 1.85
192.0571 C14H8O+ 5 192.057 0.74
193.0635 C12H7N3+ 4 193.0634 0.05
194.0715 C12H8N3+ 4 194.0713 0.94
195.0792 C12H9N3+ 4 195.0791 0.57
196.0869 C12H10N3+ 4 196.0869 -0.34
198.025 C11H6N2S+ 4 198.0246 1.85
198.1029 C12H12N3+ 2 198.1026 1.49
199.0325 C11H7N2S+ 4 199.0324 0.41
199.0865 C12H11N2O+ 2 199.0866 -0.54
200.0405 C11H8N2S+ 4 200.0403 1.12
201.048 C11H9N2S+ 4 201.0481 -0.53
201.1031 C12H13N2O+ 1 201.1022 4.45
203.0371 C11H8ClN2+ 3 203.0371 0.16
204.0449 C11H9ClN2+ 3 204.0449 0.26
207.0792 C13H9N3+ 3 207.0791 0.53
208.0869 C13H10N3+ 3 208.0869 -0.1
212.0277 C11H6N3S+ 5 212.0277 0.14
213.0479 C12H9N2S+ 4 213.0481 -0.93
215.0637 C12H11N2S+ 2 215.0637 -0.02
216.0443 C12H9ClN2+ 1 216.0449 -2.58
217.0405 C11H8ClN3+ 5 217.0401 1.9
217.0529 C12H10ClN2+ 3 217.0527 0.83
218.0605 C12H11ClN2+ 2 218.0605 -0.13
219.0684 C12H12ClN2+ 2 219.0684 0.25
226.0433 C12H8N3S+ 5 226.0433 -0.29
227.0512 C12H9N3S+ 5 227.0512 0
228.0587 C12H10N3S+ 5 228.059 -1.31
230.0484 C12H9ClN3+ 4 230.048 2.09
234.0012 C11H7ClN2S+ 3 234.0013 -0.22
240.059 C13H10N3S+ 3 240.059 -0.03
242.0751 C13H12N3S+ 1 242.0746 1.91
262.02 C12H9ClN3S+ 2 262.02 -0.09
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
51.023 5370.5 3
52.0182 6377.8 4
53.0386 133298.9 84
54.0339 4968.7 3
55.0179 7057.5 4
58.995 6973.2 4
59.9903 9604.9 6
60.984 7071.9 4
65.0385 57396.6 36
68.0131 11194.8 7
71.9902 419397.4 264
75.9948 107861.3 68
77.0385 54870.9 34
79.0542 1245871.1 787
80.0493 3184.8 2
83.9903 9832 6
87.9949 13598.2 8
91.0542 135100.1 85
92.0496 4260.5 2
93.0576 3810.5 2
93.07 7754.1 4
94.0412 16441.2 10
94.0651 7139.3 4
95.0492 413897.1 261
99.0013 10266.3 6
103.0543 787146.8 497
104.0495 7344.3 4
104.0622 11878.5 7
105.0699 1581395.2 999
105.9513 9915.4 6
106.0652 11205.9 7
106.0777 9731.4 6
107.0855 25004.5 15
109.0649 12996 8
111.0443 3036.1 1
115.0542 169920.7 107
116.0495 42182.6 26
116.062 34292.8 21
117.0573 47271.4 29
117.0699 41210 26
118.0651 36423.2 23
118.0777 2744.6 1
119.0601 5611.6 3
119.0729 39449.5 24
119.0856 13932.6 8
123.0805 19285 12
128.0496 18391.7 11
128.0621 101520.3 64
129.0698 187650.3 118
130.0651 174922 110
131.0731 39481 24
131.0855 16518.2 10
131.9671 2941.2 1
132.0808 38445.1 24
133.0761 9666.1 6
134.0964 46876.1 29
139.0312 6401 4
140.0494 39655.9 25
141.0572 55768.8 35
141.0699 6627.3 4
142.0524 14291.1 9
142.0652 87670.9 55
143.073 164129.8 103
144.0808 342600.8 216
144.962 2827.4 1
145.026 18008.5 11
145.0648 25924.6 16
145.0887 11485.2 7
146.06 11147.2 7
148.0758 5937 3
153.0572 10618 6
154.0651 116989.2 73
155.0604 126233.3 79
155.0726 57694.4 36
156.0689 53399.6 33
156.0808 192107.7 121
157.0773 16433.4 10
157.0886 104244.6 65
158.0965 92017.9 58
159.0917 4791.8 3
160.0757 36487.3 23
162.0372 9066.3 5
163.0308 4829.2 3
165.0466 2635.8 1
166.0653 10492.9 6
167.0604 23182.7 14
167.073 10822.2 6
168.0683 221632.8 140
169.0761 245405.7 155
170.0599 9408.5 5
170.0838 26172.6 16
171.0554 10937.2 6
171.0917 27864.2 17
172.0216 5234.7 3
172.0757 5718.6 3
173.0216 4425.4 2
173.0293 24643.3 15
173.0713 2918.1 1
174.0374 6941.1 4
174.0914 24871.4 15
175.0863 3486.1 2
176.0528 3282.2 2
178.0416 13419.7 8
179.0603 29752.8 18
180.0682 16289.6 10
181.0645 3731.4 2
181.0664 4225.8 2
181.076 34065.1 21
182.0839 56448.2 35
183.0917 298430.1 188
184.0871 7345.4 4
184.0995 8232.8 5
185.071 18804.9 11
185.1071 4654.1 2
186.037 17657.6 11
187.0324 6575.9 4
187.045 6964.2 4
188.0263 22238.5 14
188.0529 9458.2 5
189.0215 47500.5 30
189.0477 11912.9 7
190.0418 23037.8 14
191.05 4497.7 2
192.0571 21695.2 13
193.0635 12514.2 7
194.0715 35935 22
195.0792 4201.7 2
196.0869 10298.5 6
198.025 6583.9 4
198.1029 4020 2
199.0325 8415.8 5
199.0865 5835.4 3
200.0405 11620.2 7
201.048 5499.4 3
201.1031 3267.6 2
203.0371 123244.8 77
204.0449 43862.8 27
207.0792 6183.5 3
208.0869 6658.5 4
212.0277 48269.7 30
213.0479 12777.3 8
215.0637 22859.5 14
216.0443 3269.3 2
217.0405 7691.2 4
217.0529 15489.7 9
218.0605 3090.4 1
219.0684 48881.2 30
226.0433 56281 35
227.0512 10106.1 6
228.0587 2625.3 1
230.0484 13351.3 8
234.0012 3029.5 1
240.059 4138.1 2
242.0751 7314.9 4
262.02 12498.9 7
//
