ACCESSION: MSBNK-LCSB-LU135904
RECORD_TITLE: SAR102608; 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 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 8820
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8818
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.955 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17564636.65625
MS$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$SPLASH: splash10-05g0-1900000000-a020e1edbf6a10aa58fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.37
54.0338 C3H4N+ 1 54.0338 -0.37
55.0178 C3H3O+ 1 55.0178 -0.02
55.0416 C3H5N+ 1 55.0417 -0.54
56.0495 C3H6N+ 1 56.0495 -0.21
66.0337 C4H4N+ 1 66.0338 -1.24
67.0177 C4H3O+ 1 67.0178 -1.74
67.0416 C4H5N+ 1 67.0417 -1.14
68.0256 C4H4O+ 1 68.0257 -0.83
68.0494 C4H6N+ 1 68.0495 -1.03
70.0287 C3H4NO+ 1 70.0287 -0.73
78.0339 C5H4N+ 3 78.0338 0.86
79.0415 FH4N4+ 2 79.0415 1.22
80.0494 C5H6N+ 2 80.0495 -0.83
81.0448 C4H5N2+ 2 81.0447 0.39
82.0287 C4H4NO+ 1 82.0287 -0.43
82.0525 C4H6N2+ 2 82.0525 -0.5
83.0366 C4H5NO+ 1 83.0366 0.25
84.0444 C4H6NO+ 1 84.0444 0.63
92.0494 C6H6N+ 3 92.0495 -0.61
93.0447 C5H5N2+ 3 93.0447 0.11
94.0287 C5H4NO+ 3 94.0287 -0.22
95.0365 C5H5NO+ 3 95.0366 -0.58
96.0443 C5H6NO+ 3 96.0444 -0.7
105.0447 C6H5N2+ 3 105.0447 -0.41
106.0525 C6H6N2+ 3 106.0525 -0.58
109.0397 C5H5N2O+ 3 109.0396 0.41
110.06 C6H8NO+ 3 110.06 -0.41
111.0314 C3H3N4O+ 1 111.0301 11.66
112.0393 C3H4N4O+ 1 112.038 11.67
117.0572 C8H7N+ 3 117.0573 -0.48
118.0525 C7H6N2+ 3 118.0525 -0.81
118.065 C3H7FN4+ 3 118.0649 0.34
119.0604 C7H7N2+ 3 119.0604 -0.19
121.0449 C8H6F+ 1 121.0448 0.51
128.0495 C9H6N+ 3 128.0495 -0.15
129.0445 C3H4FN5+ 3 129.0445 -0.33
131.0603 C8H7N2+ 3 131.0604 -0.52
132.0681 C3H7FN5+ 3 132.068 0.68
133.0633 C7H7N3+ 3 133.0634 -1.48
138.0716 C8H9FN+ 1 138.0714 1.56
142.0525 C9H6N2+ 3 142.0525 -0.27
143.0603 C9H7N2+ 3 143.0604 -0.57
144.0556 C8H6N3+ 3 144.0556 -0.42
144.0682 C9H8N2+ 3 144.0682 -0.22
145.0634 C8H7N3+ 3 145.0634 -0.6
145.0759 C9H9N2+ 3 145.076 -0.62
146.0533 C10H7F+ 1 146.0526 4.52
146.06 C9H8NO+ 3 146.06 -0.45
146.0712 C8H8N3+ 3 146.0713 -0.37
147.0789 C8H9N3+ 3 147.0791 -1.07
148.0556 C9H7FN+ 1 148.0557 -0.73
149.0636 C9H8FN+ 1 149.0635 0.42
150.0589 C8H7FN2+ 1 150.0588 1.06
155.0603 C10H7N2+ 3 155.0604 -0.6
156.0554 C9H6N3+ 3 156.0556 -1.34
157.0634 C9H7N3+ 3 157.0634 -0.24
158.0712 C9H8N3+ 3 158.0713 -0.6
159.0791 C9H9N3+ 3 159.0791 0
160.0505 C8H6N3O+ 1 160.0505 -0.5
161.0583 C8H7N3O+ 1 161.0584 -0.57
163.0662 C9H8FN2+ 1 163.0666 -2.34
164.0502 C9H7FNO+ 3 164.0506 -2.37
165.0822 C9H10FN2+ 1 165.0823 -0.15
166.066 C9H9FNO+ 3 166.0663 -1.38
169.0635 C10H7N3+ 3 169.0634 0.16
170.0712 C10H8N3+ 3 170.0713 -0.27
171.079 C10H9N3+ 3 171.0791 -0.79
172.0554 C11H7FN+ 1 172.0557 -1.48
172.0868 C10H10N3+ 3 172.0869 -0.51
174.0656 C9H8N3O+ 1 174.0662 -3.14
185.0822 C10H9N4+ 3 185.0822 -0.02
186.0662 C10H8N3O+ 1 186.0662 0.11
186.0898 C10H10N4+ 3 186.09 -1.06
187.0734 C10H9N3O+ 1 187.074 -3.46
188.0816 C10H10N3O+ 1 188.0818 -1.47
191.0591 C8H6FN5+ 3 191.0602 -5.44
197.0821 C11H9N4+ 3 197.0822 -0.4
198.066 C11H8N3O+ 1 198.0662 -0.8
200.0739 C12H9FN2+ 1 200.0744 -2.83
213.0768 C11H9N4O+ 1 213.0771 -1.22
214.0844 C11H10N4O+ 1 214.0849 -2.4
215.0922 C11H11N4O+ 1 215.0927 -2.71
226.0536 C13H7FN2O+ 3 226.0537 -0.54
241.0772 C14H10FN2O+ 3 241.0772 -0.02
243.0801 C13H10FN3O+ 3 243.0802 -0.39
258.1034 C14H13FN3O+ 3 258.1037 -1.24
302.0963 C18H11FN4+ 2 302.0962 0.14
303.1038 C18H12FN4+ 2 303.1041 -0.91
304.0989 C17H11FN5+ 2 304.0993 -1.33
315.1032 C19H12FN4+ 1 315.1041 -2.58
330.0909 C19H11FN4O+ 1 330.0911 -0.65
332.0943 C18H11FN5O+ 1 332.0942 0.12
345.1151 C20H14FN4O+ 1 345.1146 1.43
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
53.0022 138201.6 36
54.0338 152367.7 40
55.0178 6953.8 1
55.0416 102689.2 27
56.0495 87026.6 23
66.0337 18416.1 4
67.0177 13813.1 3
67.0416 104925 27
68.0256 39913.9 10
68.0494 24567.7 6
70.0287 15865.2 4
78.0339 30785.5 8
79.0415 171584.1 45
80.0494 32616 8
81.0448 60356 15
82.0287 84790.4 22
82.0525 159623.1 42
83.0366 7368.2 1
84.0444 12165.8 3
92.0494 8563.3 2
93.0447 30419.9 8
94.0287 369250.1 97
95.0365 613424.8 162
96.0443 197040 52
105.0447 1900749.5 503
106.0525 39713.2 10
109.0397 18334 4
110.06 70880.7 18
111.0314 84878.2 22
112.0393 31018 8
117.0572 15014.6 3
118.0525 33371.1 8
118.065 8936.9 2
119.0604 79012.7 20
121.0449 8193.1 2
128.0495 6156 1
129.0445 3847.4 1
131.0603 32662.4 8
132.0681 7671.1 2
133.0633 13333.8 3
138.0716 10012.9 2
142.0525 4609.6 1
143.0603 171799.8 45
144.0556 49853.8 13
144.0682 66532.3 17
145.0634 50459.4 13
145.0759 55029.3 14
146.0533 4012.7 1
146.06 10509.4 2
146.0712 6216.5 1
147.0789 11285.2 2
148.0556 262017 69
149.0636 84463.6 22
150.0589 8184.7 2
155.0603 163011.5 43
156.0554 25937.5 6
157.0634 1169411.1 309
158.0712 138572.6 36
159.0791 103276.3 27
160.0505 90459.1 23
161.0583 6336 1
163.0662 8847 2
164.0502 4616.4 1
165.0822 18253.8 4
166.066 11799.2 3
169.0635 3886.4 1
170.0712 1334469 353
171.079 3771154.8 999
172.0554 6665.8 1
172.0868 47028.5 12
174.0656 19066.5 5
185.0822 706319.8 187
186.0662 1092893.6 289
186.0898 1019882.3 270
187.0734 5618.8 1
188.0816 8102.2 2
191.0591 4744.3 1
197.0821 1438647.8 381
198.066 295649.1 78
200.0739 7176.2 1
213.0768 460649.9 122
214.0844 30537.4 8
215.0922 14643 3
226.0536 34690.7 9
241.0772 30603.4 8
243.0801 12482.7 3
258.1034 5997.1 1
302.0963 6609.2 1
303.1038 4523.2 1
304.0989 4241.2 1
315.1032 4658.1 1
330.0909 18752.3 4
332.0943 9240.9 2
345.1151 4975.7 1
//
