ACCESSION: MSBNK-LCSB-LU136306
RECORD_TITLE: Pyrimethamine; 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 1363
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7088
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyrimethamine
CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13ClN4
CH$EXACT_MASS: 248.0829
CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
CH$LINK: CAS
58-14-0
CH$LINK: CHEBI
8673
CH$LINK: KEGG
C07391
CH$LINK: PUBCHEM
CID:4993
CH$LINK: INCHIKEY
WKSAUQYGYAYLPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4819
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.596 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14373207.28125
MS$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$SPLASH: splash10-005a-0910000000-913b6079e4700f531ed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.55
57.0573 C3H7N+ 1 57.0573 -0.76
60.0556 CH6N3+ 1 60.0556 -0.35
67.029 C3H3N2+ 1 67.0291 -0.87
68.0243 C2H2N3+ 1 68.0243 -1.06
68.0494 C4H6N+ 1 68.0495 -1.59
74.0964 C4H12N+ 1 74.0964 -0.96
75.0228 C6H3+ 1 75.0229 -1.54
78.0338 C5H4N+ 1 78.0338 -0.8
79.0178 C2H6ClN+ 1 79.0183 -6.92
81.0446 C4H5N2+ 1 81.0447 -1.68
82.0526 C4H6N2+ 1 82.0525 0.43
85.0508 C2H5N4+ 1 85.0509 -1.13
86.9996 C4H4Cl+ 1 86.9996 -0.26
89.0385 C7H5+ 1 89.0386 -0.38
94.0413 C3H9ClN+ 2 94.0418 -5.51
95.0604 C5H7N2+ 1 95.0604 0.16
96.0444 C2H9ClN2+ 2 96.0449 -4.5
103.0542 C8H7+ 1 103.0542 -0.69
110.9994 C6H4Cl+ 1 110.9996 -2.08
111.044 CH8ClN4+ 1 111.0432 7.25
114.0335 C8H4N+ 1 114.0338 -2.54
115.0541 C9H7+ 1 115.0542 -0.72
116.0494 C8H6N+ 1 116.0495 -0.65
117.0572 C8H7N+ 1 117.0573 -0.61
122.9995 C7H4Cl+ 1 122.9996 -1.25
125.0152 C7H6Cl+ 2 125.0153 -0.38
127.0542 C10H7+ 1 127.0542 -0.56
128.062 C10H8+ 1 128.0621 -0.77
129.0101 C4H4ClN3+ 1 129.0088 9.55
129.0697 C10H9+ 1 129.0699 -1.21
130.0651 C9H8N+ 1 130.0651 -0.45
130.0775 C10H10+ 1 130.0777 -1.76
131.0603 C8H7N2+ 2 131.0604 -0.28
131.073 C9H9N+ 1 131.073 0.74
132.0684 C8H8N2+ 2 132.0682 1.36
137.0153 C8H6Cl+ 2 137.0153 0.63
137.0822 C6H9N4+ 2 137.0822 0.12
138.0105 C7H5ClN+ 2 138.0105 -0.11
139.0057 C6H4ClN2+ 1 139.0058 -0.51
140.0494 C10H6N+ 1 140.0495 -0.55
142.0525 C9H6N2+ 2 142.0525 -0.27
143.0603 C9H7N2+ 2 143.0604 -0.46
143.0729 C10H9N+ 1 143.073 -0.59
144.0564 C8H6N3+ 2 144.0556 5.51
144.0806 C10H10N+ 1 144.0808 -1.3
145.0647 C7H12ClN+ 2 145.0653 -3.75
145.0885 C10H11N+ 1 145.0886 -0.75
149.0152 C9H6Cl+ 2 149.0153 -0.23
150.0105 C8H5ClN+ 2 150.0105 -0.18
150.023 C9H7Cl+ 2 150.0231 -0.2
151.0184 C8H6ClN+ 2 151.0183 0.34
152.0261 C8H7ClN+ 2 152.0262 -0.14
153.0465 C9H10Cl+ 2 153.0466 -0.14
153.0573 C11H7N+ 1 153.0573 0.03
154.065 C11H8N+ 1 154.0651 -0.64
155.0604 C10H7N2+ 2 155.0604 0.09
155.0725 C11H9N+ 1 155.073 -2.78
156.0681 C10H8N2+ 2 156.0682 -0.77
157.076 C10H9N2+ 2 157.076 -0.35
158.0713 C9H8N3+ 2 158.0713 0.07
159.0798 C9H9N3+ 2 159.0791 4.6
161.0026 C9H4ClN+ 1 161.0027 -0.63
162.0105 C9H5ClN+ 2 162.0105 0.05
162.0227 C10H7Cl+ 2 162.0231 -2.61
163.0308 C10H8Cl+ 2 163.0309 -0.61
164.0261 C9H7ClN+ 2 164.0262 -0.47
165.0213 C8H6ClN2+ 2 165.0214 -0.34
165.0335 C9H8ClN+ 2 165.034 -2.86
168.0209 C6H5ClN4+ 1 168.0197 7.2
169.0759 C11H9N2+ 2 169.076 -0.85
170.0601 C8H11ClN2+ 2 170.0605 -2.76
170.084 C11H10N2+ 1 170.0838 0.7
171.0913 C11H11N2+ 1 171.0917 -2.41
172.0993 C11H12N2+ 1 172.0995 -1.41
174.0104 C10H5ClN+ 2 174.0105 -0.48
175.0184 C10H6ClN+ 2 175.0183 0.5
176.0135 C9H5ClN2+ 2 176.0136 -0.6
177.0213 C9H6ClN2+ 2 177.0214 -0.67
178.0291 C9H7ClN2+ 2 178.0292 -0.48
178.0414 C10H9ClN+ 2 178.0418 -2.04
179.0602 C12H7N2+ 2 179.0604 -0.92
180.0682 C12H8N2+ 2 180.0682 -0.14
181.0633 C11H7N3+ 2 181.0634 -0.86
181.0758 C12H9N2+ 2 181.076 -1.39
182.0713 C11H8N3+ 2 182.0713 0.08
185.0816 C10H9N4+ 2 185.0822 -2.99
188.0262 C11H7ClN+ 2 188.0262 0.02
189.0213 C10H6ClN2+ 2 189.0214 -0.67
190.0417 C11H9ClN+ 2 190.0418 -0.58
191.0371 C10H8ClN2+ 2 191.0371 0.18
191.0495 C11H10ClN+ 2 191.0496 -0.55
192.0324 C9H7ClN3+ 1 192.0323 0.53
192.0449 C10H9ClN2+ 2 192.0449 -0.12
196.0869 C12H10N3+ 1 196.0869 -0.36
197.0823 C11H9N4+ 2 197.0822 0.61
197.0945 C12H11N3+ 1 197.0947 -1.42
198.0899 C11H10N4+ 1 198.09 -0.6
199.0976 C11H11N4+ 1 199.0978 -0.88
204.0318 C10H7ClN3+ 1 204.0323 -2.59
205.0529 C11H10ClN2+ 2 205.0527 0.93
207.0681 C11H12ClN2+ 2 207.0684 -1.09
213.1134 C12H13N4+ 1 213.1135 -0.25
215.0373 C12H8ClN2+ 1 215.0371 1.07
216.0322 C11H7ClN3+ 1 216.0323 -0.58
217.0403 C11H8ClN3+ 1 217.0401 0.57
232.0505 C11H9ClN4+ 1 232.051 -2.16
232.0629 C12H11ClN3+ 1 232.0636 -3.16
233.0587 C11H10ClN4+ 1 233.0589 -0.62
234.0662 C11H11ClN4+ 1 234.0667 -1.96
247.0745 C12H12ClN4+ 1 247.0745 -0.02
249.0901 C12H14ClN4+ 1 249.0902 -0.28
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
56.0494 139136.7 48
57.0573 4949.7 1
60.0556 32512.3 11
67.029 37536.5 13
68.0243 12546.1 4
68.0494 13697.6 4
74.0964 4030.6 1
75.0228 34175.4 11
78.0338 10642 3
79.0178 13081.1 4
81.0446 6013.9 2
82.0526 20128.2 7
85.0508 5673.8 1
86.9996 90711.2 31
89.0385 22201.3 7
94.0413 10083.3 3
95.0604 5248.2 1
96.0444 5883.7 2
103.0542 56751.3 19
110.9994 37707.8 13
111.044 27837.9 9
114.0335 14479.2 5
115.0541 179629.1 62
116.0494 42853.6 14
117.0572 308898.2 107
122.9995 52216.9 18
125.0152 253505.6 88
127.0542 139655.8 48
128.062 1497839.6 522
129.0101 293714.8 102
129.0697 32366.9 11
130.0651 96392.5 33
130.0775 30070 10
131.0603 9859.5 3
131.073 6645.1 2
132.0684 3699.4 1
137.0153 22248.5 7
137.0822 9813.9 3
138.0105 37355 13
139.0057 564764.6 197
140.0494 81851.3 28
142.0525 156542.7 54
143.0603 22028.8 7
143.0729 21902.8 7
144.0564 4779.1 1
144.0806 28138 9
145.0647 341074.6 119
145.0885 50333.4 17
149.0152 120955.9 42
150.0105 157137.7 54
150.023 13855.5 4
151.0184 21427.2 7
152.0261 146356.7 51
153.0465 3836 1
153.0573 73177.5 25
154.065 489004.9 170
155.0604 523418.2 182
155.0725 285281.8 99
156.0681 233004.2 81
157.076 41291.1 14
158.0713 11085.4 3
159.0798 4843.4 1
161.0026 210011 73
162.0105 29173.2 10
162.0227 26714.9 9
163.0308 467279.1 163
164.0261 44585.2 15
165.0213 36072.1 12
165.0335 4516.5 1
168.0209 17047.2 5
169.0759 71969.2 25
170.0601 29366.5 10
170.084 12910.3 4
171.0913 25647.8 8
172.0993 21025.7 7
174.0104 84548.5 29
175.0184 9949 3
176.0135 11984.1 4
177.0213 2861832 999
178.0291 6605.7 2
178.0414 6938.2 2
179.0602 93580.4 32
180.0682 28577.7 9
181.0633 86446.1 30
181.0758 8822 3
182.0713 28686.8 10
185.0816 7566.1 2
188.0262 43137.9 15
189.0213 106420.3 37
190.0417 186021.7 64
191.0371 56998.4 19
191.0495 36875.6 12
192.0324 16582.1 5
192.0449 49156.3 17
196.0869 167330.2 58
197.0823 150174.7 52
197.0945 23977.2 8
198.0899 2251844.5 786
199.0976 23232.1 8
204.0318 5920.4 2
205.0529 7086.8 2
207.0681 43855.6 15
213.1134 71155.9 24
215.0373 11879.4 4
216.0322 147215.7 51
217.0403 16881.1 5
232.0505 6334.6 2
232.0629 4106.7 1
233.0587 2404844.2 839
234.0662 4085.1 1
247.0745 4773.2 1
249.0901 66438.3 23
//
