ACCESSION: MSBNK-LCSB-LU135903
RECORD_TITLE: SAR102608; LC-ESI-QFT; MS2; CE: 45; 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 1359
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 8838
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8833
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SAR102608
CH$NAME: N-(5-Fluoro-3-methyl-1H-indol-1-yl)-4-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
CH$NAME: N-(5-fluoro-3-methylindol-1-yl)-4-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H16FN5O
CH$EXACT_MASS: 361.1339
CH$SMILES: CC1=CN(NC(=O)C2=C(C)N=C(N=C2)C2=CC=CC=N2)C2=CC=C(F)C=C12
CH$IUPAC: InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)
CH$LINK: PUBCHEM
CID:25099474
CH$LINK: INCHIKEY
YNVKAENVJKEMOU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29787006
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 16.955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16342542.375
MS$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$SPLASH: splash10-007a-0910000000-c6d463ed326f7757ef13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.37
54.0338 C3H4N+ 1 54.0338 -1.15
55.0416 C3H5N+ 1 55.0417 -0.26
56.0494 C3H6N+ 1 56.0495 -0.96
66.0337 C4H4N+ 1 66.0338 -2.28
67.0178 C4H3O+ 1 67.0178 -0.6
67.0416 C4H5N+ 1 67.0417 -0.68
68.0256 C4H4O+ 1 68.0257 -0.95
68.0494 C4H6N+ 1 68.0495 -1.59
70.0287 C3H4NO+ 1 70.0287 -0.51
78.0339 C5H4N+ 3 78.0338 1.54
79.0413 FH4N4+ 2 79.0415 -2.07
81.0447 C4H5N2+ 2 81.0447 -0.55
82.0286 C4H4NO+ 2 82.0287 -1.91
82.0525 C4H6N2+ 2 82.0525 -0.5
83.0602 C4H7N2+ 1 83.0604 -1.57
84.0443 C4H6NO+ 1 84.0444 -0.73
94.0287 C5H4NO+ 3 94.0287 -0.14
95.0365 C5H5NO+ 3 95.0366 -0.26
96.0443 C5H6NO+ 3 96.0444 -0.78
105.0447 C6H5N2+ 3 105.0447 -0.55
106.0526 C6H6N2+ 3 106.0525 0.07
109.0396 C5H5N2O+ 3 109.0396 -0.78
110.06 C6H8NO+ 3 110.06 -0.41
111.0313 C3H3N4O+ 1 111.0301 10.84
111.0553 C5H7N2O+ 3 111.0553 0.21
112.0392 C3H4N4O+ 1 112.038 11.19
118.0525 C7H6N2+ 3 118.0525 -0.62
118.065 C3H7FN4+ 3 118.0649 0.73
119.0603 C7H7N2+ 3 119.0604 -0.39
121.0446 C8H6F+ 1 121.0448 -1.44
131.0603 C8H7N2+ 3 131.0604 -0.4
133.0634 C7H7N3+ 3 133.0634 -0.67
138.0712 C8H9FN+ 1 138.0714 -0.88
143.0603 C9H7N2+ 3 143.0604 -0.57
144.0552 C8H6N3+ 3 144.0556 -2.64
145.0635 C8H7N3+ 3 145.0634 0.24
145.0759 C4H8FN5+ 3 145.0758 0.23
146.06 C9H8NO+ 3 146.06 -0.25
147.0788 C8H9N3+ 3 147.0791 -1.7
148.0556 C9H7FN+ 1 148.0557 -0.53
149.0635 C9H8FN+ 1 149.0635 0.11
155.0604 C10H7N2+ 3 155.0604 0.19
157.0398 C9H5N2O+ 3 157.0396 1.06
157.0634 C9H7N3+ 3 157.0634 -0.04
158.0712 C9H8N3+ 3 158.0713 -0.31
159.0792 C9H9N3+ 3 159.0791 0.57
160.0504 C8H6N3O+ 1 160.0505 -1.17
161.0582 C8H7N3O+ 1 161.0584 -1.05
163.0665 C9H8FN2+ 1 163.0666 -0.84
165.0823 C9H10FN2+ 1 165.0823 0.5
166.0661 C9H9FNO+ 3 166.0663 -1.01
170.0713 C10H8N3+ 3 170.0713 -0.09
171.079 C10H9N3+ 3 171.0791 -0.61
172.0868 C10H10N3+ 3 172.0869 -0.95
174.0661 C9H8N3O+ 1 174.0662 -0.77
185.0823 C10H9N4+ 3 185.0822 0.8
186.0665 C10H8N3O+ 1 186.0662 1.59
186.0897 C10H10N4+ 3 186.09 -1.39
187.0736 C10H9N3O+ 1 187.074 -2.23
188.0816 C10H10N3O+ 1 188.0818 -1.47
191.0591 C8H6FN5+ 3 191.0602 -5.84
197.0822 C11H9N4+ 3 197.0822 -0.09
198.0661 C11H8N3O+ 1 198.0662 -0.34
205.0728 C9H8FN5+ 1 205.0758 -14.57
213.0769 C11H9N4O+ 1 213.0771 -0.64
214.0848 C11H10N4O+ 1 214.0849 -0.68
215.0925 C11H11N4O+ 1 215.0927 -1.15
226.0533 C13H7FN2O+ 3 226.0537 -1.89
241.0771 C14H10FN2O+ 3 241.0772 -0.08
243.0798 C13H10FN3O+ 3 243.0802 -1.65
258.1036 C14H13FN3O+ 3 258.1037 -0.53
297.1134 C19H13N4+ 2 297.1135 -0.2
302.1097 C19H13FN3+ 1 302.1088 3.06
303.104 C18H12FN4+ 2 303.1041 -0.3
304.0989 C17H11FN5+ 2 304.0993 -1.23
315.1042 C19H12FN4+ 1 315.1041 0.43
317.1194 C19H14FN4+ 1 317.1197 -0.9
319.1346 C19H16FN4+ 1 319.1354 -2.31
325.1084 C20H13N4O+ 1 325.1084 0.15
330.0913 C19H11FN4O+ 1 330.0911 0.36
332.0945 C18H11FN5O+ 1 332.0942 0.85
342.1335 C20H16N5O+ 1 342.1349 -4.09
344.1303 C20H15FN5+ 1 344.1306 -0.86
345.1145 C20H14FN4O+ 1 345.1146 -0.25
362.1415 C20H17FN5O+ 1 362.1412 0.97
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0022 45916.2 16
54.0338 20511.6 7
55.0416 14341 5
56.0494 18304 6
66.0337 3506.1 1
67.0178 3594.6 1
67.0416 7983.9 2
68.0256 4926 1
68.0494 15008.9 5
70.0287 14353.4 5
78.0339 15562.1 5
79.0413 34317.8 12
81.0447 11637.3 4
82.0286 11061.5 3
82.0525 25482 8
83.0602 3619.9 1
84.0443 10969.3 3
94.0287 175099.8 61
95.0365 81605.3 28
96.0443 37748.6 13
105.0447 493528.5 173
106.0526 52345.9 18
109.0396 8284.8 2
110.06 18087.4 6
111.0313 11812 4
111.0553 11665.8 4
112.0392 35415.7 12
118.0525 3770.6 1
118.065 3070.1 1
119.0603 7857.5 2
121.0446 3667.6 1
131.0603 6078.4 2
133.0634 21068.3 7
138.0712 3341.5 1
143.0603 52904.3 18
144.0552 7888.4 2
145.0635 8522.2 2
145.0759 12605.9 4
146.06 10675.8 3
147.0788 25135.6 8
148.0556 158203.9 55
149.0635 154407.8 54
155.0604 31380.4 11
157.0398 120627 42
157.0634 1008915.3 353
158.0712 58962.9 20
159.0792 23405.5 8
160.0504 8858 3
161.0582 5799.2 2
163.0665 5475.5 1
165.0823 49482.4 17
166.0661 24110 8
170.0713 668463.3 234
171.079 2849111.8 999
172.0868 63287.3 22
174.0661 5520.5 1
185.0823 350179.9 122
186.0665 1844095 646
186.0897 2626628.8 920
187.0736 10429.9 3
188.0816 14910.2 5
191.0591 3315.4 1
197.0822 1282207.9 449
198.0661 1278993.2 448
205.0728 5286.5 1
213.0769 730027.9 255
214.0848 670478.3 235
215.0925 135203.1 47
226.0533 13224.1 4
241.0771 104404.6 36
243.0798 11893.7 4
258.1036 78244.6 27
297.1134 5731.2 2
302.1097 6170.8 2
303.104 6366.9 2
304.0989 5519.3 1
315.1042 3703.8 1
317.1194 8020.3 2
319.1346 8228.6 2
325.1084 8251.4 2
330.0913 54314.9 19
332.0945 17673.1 6
342.1335 3945.9 1
344.1303 6235.4 2
345.1145 58478.9 20
362.1415 22543.6 7
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