ACCESSION: MSBNK-LCSB-LU135906
RECORD_TITLE: SAR102608; 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 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 8805
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8804
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.955 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 16912507
MS$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$SPLASH: splash10-0aba-4900000000-0b76767ca4af6d0f1717
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.97
52.0181 C3H2N+ 1 52.0182 -0.59
52.0307 C4H4+ 1 52.0308 -0.2
53.0022 C3HO+ 1 53.0022 0.2
54.0338 C3H4N+ 1 54.0338 0.19
55.0179 C3H3O+ 1 55.0178 0.54
55.0416 C3H5N+ 1 55.0417 -0.05
56.0257 C3H4O+ 1 56.0257 0.16
56.0495 C3H6N+ 1 56.0495 -0.28
58.0288 C2H4NO+ 1 58.0287 0.23
65.0385 C5H5+ 2 65.0386 -0.45
66.0338 C4H4N+ 1 66.0338 -0.55
67.0178 C4H3O+ 1 67.0178 -0.49
67.0416 C4H5N+ 1 67.0417 -0.45
68.0256 C4H4O+ 1 68.0257 -0.5
68.0494 C4H6N+ 1 68.0495 -0.46
70.0286 C3H4NO+ 1 70.0287 -1.6
78.0338 C5H4N+ 2 78.0338 -0.71
79.0416 C5H5N+ 3 79.0417 -0.44
80.0494 C5H6N+ 3 80.0495 -0.64
81.0447 C4H5N2+ 2 81.0447 0.02
82.0287 C4H4NO+ 1 82.0287 -0.15
82.0525 C4H6N2+ 2 82.0525 -0.5
83.0365 C4H5NO+ 2 83.0366 -1.31
84.0444 C4H6NO+ 1 84.0444 -0.18
91.0289 FH2N5+ 3 91.0289 0.58
92.0369 C5H4N2+ 3 92.0369 -0.16
92.0495 C6H6N+ 3 92.0495 0.22
93.0448 C5H5N2+ 3 93.0447 0.44
93.0573 C6H7N+ 3 93.0573 -0.33
94.0287 C5H4NO+ 3 94.0287 0.03
95.0365 C5H5NO+ 3 95.0366 -0.18
96.0443 C5H6NO+ 3 96.0444 -0.54
103.0416 C7H5N+ 3 103.0417 -0.07
104.0495 C7H6N+ 3 104.0495 0.18
105.0447 C6H5N2+ 3 105.0447 -0.26
106.0525 C6H6N2+ 3 106.0525 -0.36
107.0604 C6H7N2+ 3 107.0604 -0.18
108.0555 C5H6N3+ 3 108.0556 -1.31
109.0396 C5H5N2O+ 3 109.0396 -0.43
110.06 C6H8NO+ 3 110.06 -0.07
111.0314 C3H3N4O+ 1 111.0301 11.8
117.0446 C2H4FN5+ 3 117.0445 0.66
117.0572 C8H7N+ 3 117.0573 -0.74
118.0525 C7H6N2+ 3 118.0525 -0.49
118.065 C3H7FN4+ 3 118.0649 0.67
119.0604 C7H7N2+ 3 119.0604 -0.19
121.0446 C8H6F+ 1 121.0448 -1.32
128.0495 C9H6N+ 3 128.0495 0.09
130.0526 C8H6N2+ 3 130.0525 0.28
131.0604 C8H7N2+ 3 131.0604 0.3
132.068 C3H7FN5+ 3 132.068 -0.02
135.0551 C2H6FN5O+ 3 135.0551 0.22
136.0506 C6H6N3O+ 1 136.0505 0.36
143.0603 C9H7N2+ 3 143.0604 -0.25
144.0555 C8H6N3+ 3 144.0556 -0.52
144.0681 C9H8N2+ 3 144.0682 -0.44
145.0634 C8H7N3+ 3 145.0634 -0.18
145.0759 C4H8FN5+ 3 145.0758 0.65
146.04 C9H5FN+ 1 146.0401 -0.58
146.053 C10H7F+ 1 146.0526 2.43
146.0714 C8H8N3+ 3 146.0713 0.78
148.0556 C9H7FN+ 1 148.0557 -0.53
149.0634 C9H8FN+ 1 149.0635 -1.02
150.0591 C8H7FN2+ 1 150.0588 2.39
155.0603 C10H7N2+ 3 155.0604 -0.6
156.0556 C9H6N3+ 3 156.0556 -0.36
157.0634 C9H7N3+ 3 157.0634 -0.43
158.0713 C9H8N3+ 3 158.0713 -0.02
159.079 C9H9N3+ 3 159.0791 -0.39
160.0504 C8H6N3O+ 1 160.0505 -0.69
163.0666 C9H8FN2+ 1 163.0666 -0.19
164.0504 C9H7FNO+ 3 164.0506 -1.62
168.0558 C10H6N3+ 3 168.0556 0.78
169.0636 C10H7N3+ 3 169.0634 0.79
170.0712 C10H8N3+ 3 170.0713 -0.45
171.079 C10H9N3+ 3 171.0791 -0.61
172.0558 C11H7FN+ 1 172.0557 0.56
172.0866 C10H10N3+ 3 172.0869 -1.93
173.0509 C10H6FN2+ 1 173.051 -0.21
174.0661 C9H8N3O+ 1 174.0662 -0.6
183.0665 C10H7N4+ 3 183.0665 -0.39
185.0822 C10H9N4+ 3 185.0822 -0.1
186.0659 C10H8N3O+ 1 186.0662 -1.77
186.0899 C10H10N4+ 3 186.09 -0.74
196.0743 C11H8N4+ 3 196.0743 -0.42
197.0821 C11H9N4+ 3 197.0822 -0.24
213.0769 C11H9N4O+ 1 213.0771 -0.86
226.0533 C13H7FN2O+ 3 226.0537 -1.75
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
51.0229 7042.1 1
52.0181 19800.4 4
52.0307 34003.9 7
53.0022 225978.5 47
54.0338 578109.1 122
55.0179 24211.8 5
55.0416 302760.8 63
56.0257 10804.6 2
56.0495 123429.7 26
58.0288 10883.7 2
65.0385 31434.7 6
66.0338 114640.9 24
67.0178 48975.8 10
67.0416 599729.3 126
68.0256 108304.9 22
68.0494 23089.9 4
70.0286 18711.2 3
78.0338 176164.4 37
79.0416 406423.3 85
80.0494 89866.6 18
81.0447 251309.8 53
82.0287 240572 50
82.0525 181487 38
83.0365 25326.1 5
84.0444 7076 1
91.0289 6624.5 1
92.0369 9321.7 1
92.0495 33129.3 6
93.0448 185842.2 39
93.0573 15636.4 3
94.0287 144832 30
95.0365 1566983.9 330
96.0443 790627 166
103.0416 10669.7 2
104.0495 83464.9 17
105.0447 4731444.5 999
106.0525 9630.1 2
107.0604 7391.9 1
108.0555 7724.8 1
109.0396 10067.2 2
110.06 269978.6 57
111.0314 213573 45
117.0446 10186.4 2
117.0572 72350 15
118.0525 237249.5 50
118.065 27919.9 5
119.0604 210326.4 44
121.0446 12704.1 2
128.0495 10354 2
130.0526 10706.5 2
131.0604 100454 21
132.068 15554.5 3
135.0551 31718.6 6
136.0506 9765.8 2
143.0603 281668.3 59
144.0555 96239.6 20
144.0681 108674.2 22
145.0634 144955.1 30
145.0759 73649.1 15
146.04 6851.4 1
146.053 6733 1
146.0714 5382.9 1
148.0556 297405.8 62
149.0634 5173.8 1
150.0591 14215.6 3
155.0603 186313.3 39
156.0556 125584.9 26
157.0634 110617.3 23
158.0713 373552.3 78
159.079 34437.8 7
160.0504 195881 41
163.0666 7845.9 1
164.0504 7658.4 1
168.0558 7787.6 1
169.0636 8320.8 1
170.0712 2005712.5 423
171.079 664685.1 140
172.0558 10636.9 2
172.0866 8231.7 1
173.0509 7410.3 1
174.0661 10460.7 2
183.0665 8861.5 1
185.0822 314788.9 66
186.0659 49596.5 10
186.0899 34064 7
196.0743 14404.6 3
197.0821 807278.9 170
213.0769 69922.3 14
226.0533 11284.6 2
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