ACCESSION: MSBNK-LCSB-LU135905
RECORD_TITLE: SAR102608; 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 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 8813
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8811
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.955 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15965573.90625
MS$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$SPLASH: splash10-05fs-3900000000-08abbb68287298575918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.47
52.0307 C4H4+ 1 52.0308 -0.05
53.0022 C3HO+ 1 53.0022 0.42
54.0339 C3H4N+ 1 54.0338 0.48
55.0179 C3H3O+ 1 55.0178 0.88
55.0417 C3H5N+ 1 55.0417 0.3
56.0257 C3H4O+ 1 56.0257 1.38
56.0495 C3H6N+ 1 56.0495 0.13
58.0287 C2H4NO+ 1 58.0287 -0.23
65.0385 C5H5+ 2 65.0386 -0.45
66.0338 C4H4N+ 1 66.0338 -0.44
67.0178 C4H3O+ 1 67.0178 -0.37
67.0417 C4H5N+ 1 67.0417 0
68.0256 C4H4O+ 1 68.0257 -0.27
68.0495 C4H6N+ 1 68.0495 -0.35
70.0288 C3H4NO+ 1 70.0287 1.12
74.0964 C4H12N+ 1 74.0964 0.27
78.0338 C5H4N+ 2 78.0338 -0.9
79.0416 C5H5N+ 3 79.0417 -0.25
80.0495 C5H6N+ 3 80.0495 0.31
81.0448 C4H5N2+ 2 81.0447 0.58
82.0288 C4H4NO+ 1 82.0287 0.23
82.0526 C4H6N2+ 2 82.0525 0.06
83.0365 C4H5NO+ 1 83.0366 -0.58
83.0603 C4H7N2+ 2 83.0604 -1.02
84.0443 C4H6NO+ 1 84.0444 -0.73
91.0289 FH2N5+ 3 91.0289 -0.09
92.0369 C5H4N2+ 3 92.0369 0
92.0495 C6H6N+ 3 92.0495 0.14
93.0448 C5H5N2+ 3 93.0447 0.27
93.0574 C6H7N+ 3 93.0573 1.23
94.0288 C5H4NO+ 3 94.0287 0.35
95.0366 C5H5NO+ 3 95.0366 0.3
96.0444 C5H6NO+ 3 96.0444 -0.23
103.0416 C7H5N+ 3 103.0417 -0.89
104.0495 C7H6N+ 3 104.0495 0.18
105.0447 C6H5N2+ 3 105.0447 0.17
106.0526 C6H6N2+ 3 106.0525 0.07
107.0604 C6H7N2+ 3 107.0604 0.61
108.0556 C5H6N3+ 3 108.0556 -0.18
109.0397 C5H5N2O+ 3 109.0396 0.83
110.06 C6H8NO+ 3 110.06 0.07
111.0315 C3H3N4O+ 1 111.0301 12.14
112.0395 C3H4N4O+ 1 112.038 13.57
117.0445 C2H4FN5+ 3 117.0445 0.2
117.0572 C8H7N+ 3 117.0573 -0.81
118.0525 C7H6N2+ 3 118.0525 -0.29
118.0648 C3H7FN4+ 3 118.0649 -1.01
119.0604 C7H7N2+ 3 119.0604 0.38
121.0448 C8H6F+ 1 121.0448 -0.31
128.0494 C9H6N+ 3 128.0495 -0.27
129.0445 C3H4FN5+ 3 129.0445 0.03
130.0525 C8H6N2+ 3 130.0525 -0.08
131.0603 C8H7N2+ 3 131.0604 -0.28
133.0635 C7H7N3+ 3 133.0634 0.59
135.0551 C2H6FN5O+ 3 135.0551 0.33
136.0505 C6H6N3O+ 1 136.0505 -0.53
142.0525 C9H6N2+ 3 142.0525 -0.16
143.0604 C9H7N2+ 3 143.0604 0.29
144.0557 C8H6N3+ 3 144.0556 0.54
144.0682 C9H8N2+ 3 144.0682 0.2
145.0635 C8H7N3+ 3 145.0634 0.45
145.076 C9H9N2+ 3 145.076 -0.31
146.0399 C9H5FN+ 1 146.0401 -0.89
146.0537 C10H7F+ 1 146.0526 7.24
146.0602 C9H8NO+ 3 146.06 1.32
146.0713 C8H8N3+ 3 146.0713 0.15
147.0794 C8H9N3+ 3 147.0791 1.94
148.0557 C9H7FN+ 1 148.0557 -0.01
149.0635 C9H8FN+ 1 149.0635 0.11
150.059 C8H7FN2+ 1 150.0588 1.27
151.0431 C8H6FNO+ 3 151.0428 2.33
155.0604 C10H7N2+ 3 155.0604 0.09
156.0556 C9H6N3+ 3 156.0556 0.13
157.0635 C9H7N3+ 3 157.0634 0.44
158.0713 C9H8N3+ 3 158.0713 0.27
159.0791 C9H9N3+ 3 159.0791 0.28
160.0505 C8H6N3O+ 1 160.0505 0.07
161.0709 C9H9N2O+ 3 161.0709 -0.5
163.0666 C9H8FN2+ 1 163.0666 0.28
165.0825 C9H10FN2+ 1 165.0823 1.24
166.0659 C9H9FNO+ 3 166.0663 -2.48
168.0558 C10H6N3+ 3 168.0556 1.14
169.0636 C10H7N3+ 3 169.0634 1.06
170.0713 C10H8N3+ 3 170.0713 0.27
171.079 C10H9N3+ 3 171.0791 -0.34
172.056 C11H7FN+ 1 172.0557 1.45
172.087 C10H10N3+ 3 172.0869 0.2
173.0508 C10H6FN2+ 1 173.051 -0.82
174.0663 C9H8N3O+ 1 174.0662 0.72
183.0665 C10H7N4+ 3 183.0665 0.11
185.0822 C10H9N4+ 3 185.0822 0.31
186.0662 C10H8N3O+ 1 186.0662 -0.13
186.09 C10H10N4+ 3 186.09 -0.25
188.0815 C10H10N3O+ 1 188.0818 -1.55
196.0747 C11H8N4+ 3 196.0743 1.76
197.0822 C11H9N4+ 3 197.0822 0.22
198.0577 C12H7FN2+ 1 198.0588 -5.38
198.0663 C11H8N3O+ 1 198.0662 0.35
200.0744 C12H9FN2+ 1 200.0744 -0.01
212.0697 C11H8N4O+ 1 212.0693 1.99
213.0769 C11H9N4O+ 1 213.0771 -0.79
226.0535 C13H7FN2O+ 3 226.0537 -0.88
315.1036 C19H12FN4+ 1 315.1041 -1.41
329.0849 C19H10FN4O+ 1 329.0833 4.94
330.0909 C19H11FN4O+ 1 330.0911 -0.84
332.095 C18H11FN5O+ 1 332.0942 2.23
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
52.0183 8752 2
52.0307 17134.9 4
53.0022 206805.5 51
54.0339 427868.1 105
55.0179 21067.6 5
55.0417 241715.6 59
56.0257 9067.4 2
56.0495 142731.8 35
58.0287 8998.6 2
65.0385 14859.6 3
66.0338 56109.2 13
67.0178 32168.8 7
67.0417 411779 101
68.0256 106879.9 26
68.0495 25799.1 6
70.0288 21934.5 5
74.0964 6511.7 1
78.0338 97217.4 23
79.0416 364169.2 89
80.0495 71046.3 17
81.0448 185591 45
82.0288 209515.2 51
82.0526 278983.7 68
83.0365 20880.6 5
83.0603 7212 1
84.0443 9840.6 2
91.0289 4195.3 1
92.0369 9420.1 2
92.0495 20868.2 5
93.0448 127181.1 31
93.0574 9413.2 2
94.0288 324931.2 80
95.0366 1412808.9 348
96.0444 496817.9 122
103.0416 5401.6 1
104.0495 40830 10
105.0447 4048550.5 999
106.0526 26071.3 6
107.0604 6252.6 1
108.0556 8495 2
109.0397 17026.8 4
110.06 143733.2 35
111.0315 208049.5 51
112.0395 8849.7 2
117.0445 4839.9 1
117.0572 42713.3 10
118.0525 146947.1 36
118.0648 21379.2 5
119.0604 180893.6 44
121.0448 13566.5 3
128.0494 11012.4 2
129.0445 16550.6 4
130.0525 25671.5 6
131.0603 79521 19
133.0635 4797.6 1
135.0551 20538.4 5
136.0505 6487.5 1
142.0525 17135.7 4
143.0604 263880.9 65
144.0557 106723.3 26
144.0682 134020.8 33
145.0635 147230.3 36
145.076 101695.2 25
146.0399 8284.5 2
146.0537 4784.6 1
146.0602 5914.1 1
146.0713 4248.9 1
147.0794 5016.8 1
148.0557 328422.6 81
149.0635 19526.6 4
150.059 10990.9 2
151.0431 4197.9 1
155.0604 259072.2 63
156.0556 108816.4 26
157.0635 489200.5 120
158.0713 297204.1 73
159.0791 108182.8 26
160.0505 228709.3 56
161.0709 4106.5 1
163.0666 11309.1 2
165.0825 4966.6 1
166.0659 11504.2 2
168.0558 6613.8 1
169.0636 8146.1 2
170.0713 2318070.2 571
171.079 2436956.2 601
172.056 4735.1 1
172.087 27766.4 6
173.0508 6147.8 1
174.0663 14373.2 3
183.0665 6558.8 1
185.0822 738078.1 182
186.0662 338970.2 83
186.09 282534.5 69
188.0815 4369.5 1
196.0747 8819.2 2
197.0822 1417029.6 349
198.0577 6275.1 1
198.0663 37039.8 9
200.0744 5124.8 1
212.0697 12612 3
213.0769 264554 65
226.0535 29229.4 7
315.1036 5132 1
329.0849 4373.7 1
330.0909 5704.1 1
332.095 4928.3 1
//
