ACCESSION: MSBNK-LCSB-LU136304
RECORD_TITLE: Pyrimethamine; 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 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 7117
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7115
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.596 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15085266.75
MS$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$SPLASH: splash10-0032-0690000000-e23db4cf6100d67dd172
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
60.0556 CH6N3+ 1 60.0556 -0.79
82.0525 C4H6N2+ 1 82.0525 -0.4
95.0602 C5H7N2+ 1 95.0604 -1.84
103.0541 C8H7+ 1 103.0542 -1.58
115.0543 C9H7+ 1 115.0542 0.81
116.0496 C8H6N+ 1 116.0495 0.92
117.0572 C8H7N+ 1 117.0573 -0.48
125.0152 C7H6Cl+ 2 125.0153 -0.26
127.0543 C10H7+ 1 127.0542 0.22
128.062 C10H8+ 1 128.0621 -0.77
129.0099 C4H4ClN3+ 1 129.0088 8.61
129.0698 C10H9+ 1 129.0699 -0.26
130.0776 C10H10+ 1 130.0777 -0.59
139.0058 C6H4ClN2+ 1 139.0058 0.15
142.0525 C9H6N2+ 2 142.0525 -0.59
143.0605 C9H7N2+ 2 143.0604 0.82
145.0648 C7H12ClN+ 2 145.0653 -3.33
145.0883 C10H11N+ 1 145.0886 -2.01
149.0151 C9H6Cl+ 2 149.0153 -0.94
150.0104 C8H5ClN+ 2 150.0105 -0.9
150.0233 C9H7Cl+ 2 150.0231 1.63
152.0261 C8H7ClN+ 2 152.0262 -0.34
154.0651 C11H8N+ 1 154.0651 -0.44
155.0606 C10H7N2+ 2 155.0604 1.57
155.0729 C11H9N+ 1 155.073 -0.61
161.0023 C9H4ClN+ 1 161.0027 -2.06
163.0308 C10H8Cl+ 2 163.0309 -0.51
165.0215 C8H6ClN2+ 2 165.0214 0.3
165.0466 C10H10Cl+ 2 165.0466 0.18
169.0761 C11H9N2+ 2 169.076 0.69
170.0835 C11H10N2+ 1 170.0838 -2.26
171.0913 C11H11N2+ 1 171.0917 -2.06
172.0993 C11H12N2+ 1 172.0995 -1.06
177.0213 C9H6ClN2+ 2 177.0214 -0.5
178.0415 C10H9ClN+ 2 178.0418 -1.78
179.0364 C9H8ClN2+ 2 179.0371 -3.7
179.0604 C12H7N2+ 2 179.0604 0.1
180.0572 C10H11ClN+ 2 180.0575 -1.47
180.0679 C12H8N2+ 2 180.0682 -1.75
182.0719 C11H8N3+ 2 182.0713 3.26
188.0266 C11H7ClN+ 2 188.0262 2.13
190.0418 C11H9ClN+ 2 190.0418 -0.1
191.037 C10H8ClN2+ 2 191.0371 -0.38
191.0493 C11H10ClN+ 2 191.0496 -1.67
192.0447 C10H9ClN2+ 2 192.0449 -0.75
194.0483 C9H9ClN3+ 1 194.048 1.99
196.0869 C12H10N3+ 1 196.0869 -0.36
197.0831 C11H9N4+ 2 197.0822 4.64
197.0946 C12H11N3+ 1 197.0947 -0.57
198.0899 C11H10N4+ 1 198.09 -0.29
199.0975 C11H11N4+ 1 199.0978 -1.57
204.0322 C10H7ClN3+ 1 204.0323 -0.35
205.0527 C11H10ClN2+ 2 205.0527 0.19
207.0682 C11H12ClN2+ 2 207.0684 -0.57
213.1134 C12H13N4+ 1 213.1135 -0.47
214.1204 C12H14N4+ 1 214.1213 -4.14
215.0371 C12H8ClN2+ 1 215.0371 0.36
217.0401 C11H8ClN3+ 1 217.0401 -0.13
232.0635 C12H11ClN3+ 1 232.0636 -0.6
233.0587 C11H10ClN4+ 1 233.0589 -0.49
234.0666 C11H11ClN4+ 1 234.0667 -0.53
247.0746 C12H12ClN4+ 1 247.0745 0.6
249.09 C12H14ClN4+ 1 249.0902 -0.65
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
56.0495 88406.3 16
60.0556 58785.7 11
82.0525 12098.5 2
95.0602 6325 1
103.0541 9031.5 1
115.0543 5927.8 1
116.0496 11515.9 2
117.0572 37883.4 7
125.0152 83381.8 15
127.0543 10648.9 2
128.062 160313 30
129.0099 5646 1
129.0698 6764.9 1
130.0776 13291.8 2
139.0058 11984.6 2
142.0525 8879.3 1
143.0605 11807.8 2
145.0648 54250.4 10
145.0883 27693.1 5
149.0151 25982.4 4
150.0104 27136.5 5
150.0233 5263.2 1
152.0261 337370.4 64
154.0651 63999.5 12
155.0606 64037.9 12
155.0729 141504.7 27
161.0023 5517.8 1
163.0308 556392.4 106
165.0215 14897.4 2
165.0466 11877.1 2
169.0761 10182.7 1
170.0835 7761.5 1
171.0913 11304.3 2
172.0993 25584.3 4
177.0213 4523870.5 867
178.0415 7361 1
179.0364 15534.2 2
179.0604 9397.8 1
180.0572 53265.6 10
180.0679 12343.8 2
182.0719 5558.4 1
188.0266 31106.1 5
190.0418 142850 27
191.037 12382.8 2
191.0493 41585 7
192.0447 39170.6 7
194.0483 21740.8 4
196.0869 114460.2 21
197.0831 9562.3 1
197.0946 125409.4 24
198.0899 122043.2 23
199.0975 29626.5 5
204.0322 11227 2
205.0527 24580.5 4
207.0682 454689.3 87
213.1134 181677.6 34
214.1204 5782.5 1
215.0371 44705.8 8
217.0401 38547.7 7
232.0635 128188.1 24
233.0587 4073998 780
234.0666 296105.2 56
247.0746 14615.5 2
249.09 5211192.5 999
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