ACCESSION: MSBNK-LCSB-LU022506
RECORD_TITLE: PharmaGSID_48507; 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 225
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8679
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8678
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48507
CH$NAME: 5-(2,4-Difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H18F2N4O3
CH$EXACT_MASS: 376.1347
CH$SMILES: CN1C(=O)C=C(OC2=C(F)C=C(F)C=C2)C2=C1N=C(NCC(C)(C)O)N=C2
CH$IUPAC: InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
CH$LINK: PUBCHEM
CID:60196437
CH$LINK: INCHIKEY
KOKXXPKAPFSRCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34246695
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 16.626 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 377.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23665948.96875
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: splash10-03dr-1910000000-0c101f61c875886d040c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 0.32
54.0338 C3H4N+ 1 54.0338 -0.76
55.0542 C4H7+ 1 55.0542 0.18
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 -0.37
59.0492 C3H7O+ 1 59.0491 0.45
66.0337 C4H4N+ 1 66.0338 -1.25
67.029 C3H3N2+ 1 67.0291 -0.68
68.0495 C4H6N+ 1 68.0495 0.47
70.0651 C4H8N+ 1 70.0651 -0.82
71.0728 C4H9N+ 1 71.073 -1.7
79.029 C4H3N2+ 1 79.0291 -0.59
80.013 C4H2NO+ 1 80.0131 -1.2
80.0369 C4H4N2+ 2 80.0369 -0.41
81.0447 C4H5N2+ 2 81.0447 -0.56
91.0291 C5H3N2+ 2 91.0291 0.23
92.0369 C5H4N2+ 2 92.0369 -0.34
93.021 C5H3NO+ 3 93.0209 1.07
93.0447 C5H5N2+ 2 93.0447 -0.47
94.0525 C5H6N2+ 2 94.0525 -0.45
95.0477 C4H5N3+ 3 95.0478 -0.78
95.0603 C5H7N2+ 2 95.0604 -0.41
96.037 C6H5F+ 3 96.037 0.18
96.0444 C5H6NO+ 4 96.0444 -0.32
97.0449 C6H6F+ 3 97.0448 0.76
101.0197 C5H3F2+ 1 101.0197 -0.28
104.0368 C6H4N2+ 2 104.0369 -0.61
105.0447 C6H5N2+ 2 105.0447 -0.27
106.04 C5H4N3+ 3 106.04 0.16
106.0526 C6H6N2+ 2 106.0525 0.28
107.0239 C5H3N2O+ 2 107.024 -0.75
107.0478 C5H5N3+ 3 107.0478 0.12
107.0603 C6H7N2+ 2 107.0604 -0.26
108.0556 C5H6N3+ 3 108.0556 -0.33
109.0397 C5H5N2O+ 2 109.0396 0.11
109.0635 C5H7N3+ 3 109.0634 0.41
110.0275 C5H3FN2+ 2 110.0275 -0.02
111.0353 C5H4FN2+ 2 111.0353 -0.32
114.0275 C6H4F2+ 1 114.0276 -0.14
119.0239 C6H3N2O+ 2 119.024 -0.47
119.0478 C6H5N3+ 3 119.0478 -0.01
119.0604 C7H7N2+ 2 119.0604 0.1
120.0556 C6H6N3+ 3 120.0556 -0.04
121.0396 C6H5N2O+ 2 121.0396 0.04
121.0506 C5H5N4+ 3 121.0509 -2.38
121.0635 C6H7N3+ 3 121.0634 0.82
122.0348 C5H4N3O+ 3 122.0349 -0.46
122.0585 C5H6N4+ 3 122.0587 -1.26
123.0354 C6H4FN2+ 2 123.0353 1.02
123.0425 C5H5N3O+ 3 123.0427 -1.36
123.0665 C5H7N4+ 3 123.0665 0.02
124.0432 C6H5FN2+ 2 124.0431 0.49
124.0507 C5H6N3O+ 3 124.0505 1.58
124.0743 C5H8N4+ 3 124.0743 -0.13
127.0352 C7H5F2+ 1 127.0354 -1.24
127.054 C5H6FN3+ 4 127.054 -0.56
129.0143 C6H3F2O+ 3 129.0146 -2.58
130.0399 C7H4N3+ 3 130.04 -0.19
131.0302 C6H5F2O+ 3 131.0303 -0.87
131.0478 C7H5N3+ 3 131.0478 0.19
131.0602 C8H7N2+ 2 131.0604 -1.7
132.043 C6H4N4+ 3 132.043 -0.23
132.0556 C7H6N3+ 3 132.0556 -0.02
133.0511 C6H5N4+ 3 133.0509 1.63
133.0636 C7H7N3+ 3 133.0634 1.38
133.076 C8H9N2+ 2 133.076 -0.48
134.0351 C6H4N3O+ 3 134.0349 1.57
134.0474 C7H6N2O+ 2 134.0475 -0.28
134.0587 C6H6N4+ 3 134.0587 0.27
134.0713 C7H8N3+ 3 134.0713 -0.09
135.0665 C6H7N4+ 3 135.0665 -0.05
136.0506 C6H6N3O+ 3 136.0505 0.13
137.051 C7H6FN2+ 2 137.051 0
139.0355 C8H5F2+ 1 139.0354 1.14
140.0308 C7H4F2N+ 1 140.0306 0.96
141.0147 C7H3F2O+ 3 141.0146 0.14
141.0254 C6H3F2N2+ 1 141.0259 -3.34
145.0507 C7H5N4+ 3 145.0509 -0.92
145.0634 C8H7N3+ 3 145.0634 -0.52
145.076 C9H9N2+ 2 145.076 -0.01
146.0348 C7H4N3O+ 3 146.0349 -0.65
146.0587 C7H6N4+ 3 146.0587 0.04
146.0712 C8H8N3+ 3 146.0713 -0.71
147.0665 C7H7N4+ 3 147.0665 -0.25
148.0505 C7H6N3O+ 3 148.0505 -0.3
148.0743 C7H8N4+ 3 148.0743 -0.02
148.0869 C8H10N3+ 3 148.0869 -0.25
149.0458 C6H5N4O+ 4 149.0458 0.36
149.0584 C7H7N3O+ 4 149.0584 0.34
150.0536 C6H6N4O+ 3 150.0536 -0.13
150.0652 C7H8N3O+ 2 150.0662 -6.25
151.054 C7H6FN3+ 4 151.054 0.15
152.0492 C6H5FN4+ 4 152.0493 -0.31
153.0331 C6H4FN3O+ 5 153.0333 -1.25
155.0489 C6H6FN3O+ 5 155.0489 -0.21
157.0633 C9H7N3+ 3 157.0634 -1.25
158.0588 C8H6N4+ 5 158.0587 0.82
158.0713 C9H8N3+ 4 158.0713 0.32
159.0666 C8H7N4+ 4 159.0665 0.55
160.0505 C8H6N3O+ 4 160.0505 -0.16
160.0748 C8H8N4+ 5 160.0743 2.85
160.087 C9H10N3+ 4 160.0869 0.35
161.0821 C8H9N4+ 4 161.0822 -0.56
162.0662 C8H8N3O+ 4 162.0662 -0.03
162.1019 C9H12N3+ 4 162.1026 -4.41
163.0614 C7H7N4O+ 4 163.0614 -0.28
164.0692 C7H8N4O+ 4 164.0693 -0.63
165.0569 C7H6FN4+ 6 165.0571 -1.27
166.0407 C7H5FN3O+ 5 166.0411 -2.4
166.0652 C12H8N+ 5 166.0651 0.49
167.0298 C9H5F2O+ 3 167.0303 -3.12
167.0369 C11H5NO+ 6 167.0366 2.3
169.0631 C10H7N3+ 4 169.0634 -1.87
170.0711 C10H8N3+ 5 170.0713 -1.12
171.0665 C9H7N4+ 5 171.0665 -0.28
172.043 C7H6F2N2O+ 3 172.0443 -7.52
172.0742 C9H8N4+ 5 172.0743 -0.61
172.0865 C10H10N3+ 4 172.0869 -2.49
173.0822 C9H9N4+ 5 173.0822 -0.06
174.0898 C9H10N4+ 5 174.09 -1.36
175.0613 C8H7N4O+ 4 175.0614 -0.85
175.0979 C9H11N4+ 5 175.0978 0.58
176.0304 C10H4F2N+ 3 176.0306 -1.55
176.069 C8H8N4O+ 4 176.0693 -1.35
176.0816 C9H10N3O+ 4 176.0818 -1.1
177.0571 C8H6FN4+ 6 177.0571 0.13
178.0485 C7H6N4O2+ 4 178.0485 0.04
178.065 C8H7FN4+ 6 178.0649 0.15
180.0441 C7H5FN4O+ 6 180.0442 -0.45
181.0519 C7H6FN4O+ 6 181.052 -0.77
182.0599 C7H7FN4O+ 6 182.0598 0.35
184.087 C11H10N3+ 5 184.0869 0.44
185.0822 C10H9N4+ 6 185.0822 0.31
186.0894 C10H10N4+ 4 186.09 -3.12
187.0613 C9H7N4O+ 5 187.0614 -0.99
187.0978 C10H11N4+ 6 187.0978 -0.06
188.0692 C9H8N4O+ 5 188.0693 -0.15
189.0771 C9H9N4O+ 5 189.0771 0.27
189.1134 C10H13N4+ 6 189.1135 -0.58
191.0415 C10H5F2N2+ 2 191.0415 0.06
191.0564 C8H7N4O2+ 4 191.0564 0.36
192.0256 C10H4F2NO+ 4 192.0255 0.43
192.0638 C8H8N4O2+ 4 192.0642 -1.77
195.0317 C12H5NO2+ 5 195.0315 1.18
198.0898 C11H10N4+ 6 198.09 -0.81
200.0694 C10H8N4O+ 5 200.0693 0.59
200.081 C11H10N3O+ 3 200.0818 -4.16
201.0773 C10H9N4O+ 5 201.0771 0.91
201.0884 C11H11N3O+ 3 201.0897 -6.08
201.1136 C11H13N4+ 6 201.1135 0.8
202.0854 C10H10N4O+ 5 202.0849 2.45
203.0929 C10H11N4O+ 5 203.0927 0.66
205.0337 C11H5F2NO+ 4 205.0334 1.69
205.0574 C11H7F2N2+ 2 205.0572 1.29
213.1137 C12H13N4+ 6 213.1135 1.25
214.0849 C11H10N4O+ 5 214.0849 0.03
215.0926 C11H11N4O+ 5 215.0927 -0.58
217.0445 C11H5F2N3+ 4 217.0446 -0.39
219.0364 C11H5F2N2O+ 2 219.0364 -0.24
229.1084 C12H13N4O+ 5 229.1084 0.17
231.0365 C12H5F2N2O+ 2 231.0364 0.05
231.0875 C11H11N4O2+ 4 231.0877 -0.87
232.021 C12H4F2NO2+ 5 232.0205 2.39
233.0637 C16H8FN+ 6 233.0635 0.6
234.0362 C12H6F2NO2+ 5 234.0361 0.4
236.0517 C12H8F2NO2+ 5 236.0518 -0.4
245.0394 C12H5F2N3O+ 4 245.0395 -0.51
245.0637 C17H8FN+ 6 245.0635 0.7
246.0475 C17H7FO+ 4 246.0475 -0.31
247.0314 C12H5F2N2O2+ 3 247.0314 -0.01
248.0635 C17H9FO+ 4 248.0632 1.27
252.0462 C12H8F2NO3+ 7 252.0467 -1.76
255.0676 C13H8FN4O+ 7 255.0677 -0.42
257.0832 C13H10FN4O+ 7 257.0833 -0.26
259.079 C13H9F2N4+ 8 259.079 0.13
261.0472 C13H7F2N2O2+ 3 261.047 0.79
270.0546 C13H7FN4O2+ 5 270.0548 -0.49
271.0626 C13H8FN4O2+ 6 271.0626 0.04
272.0501 C13H6F2N4O+ 6 272.0504 -1.13
273.0346 C18H6FO2+ 5 273.0346 -0.2
273.0578 C13H7F2N4O+ 6 273.0582 -1.72
275.0738 C13H9F2N4O+ 6 275.0739 -0.23
276.0579 C13H8F2N3O2+ 5 276.0579 -0.14
277.0894 C13H11F2N4O+ 6 277.0895 -0.64
283.0623 C14H8FN4O2+ 4 283.0626 -0.96
285.0782 C14H10FN4O2+ 4 285.0782 -0.17
286.0421 C14H6F2N3O2+ 3 286.0423 -0.62
287.0738 C14H9F2N4O+ 4 287.0739 -0.35
288.0451 C13H6F2N4O2+ 5 288.0453 -0.89
301.0898 C15H11F2N4O+ 4 301.0895 0.98
303.0688 C14H9F2N4O2+ 3 303.0688 0.03
305.085 C14H11F2N4O2+ 3 305.0845 1.86
316.0882 C16H12F2N3O2+ 2 316.0892 -3.04
329.0841 C16H11F2N4O2+ 2 329.0845 -1.03
343.1 C17H13F2N4O2+ 1 343.1001 -0.37
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
53.0022 35829.8 11
53.0386 69894.1 22
54.0338 19903.1 6
55.0542 590635.4 193
56.0495 34801.2 11
57.0447 34402.5 11
59.0492 6137.7 2
66.0337 73322.3 24
67.029 9549.1 3
68.0495 22595.4 7
70.0651 13407.8 4
71.0728 5517.2 1
79.029 110904.8 36
80.013 15101 4
80.0369 97314.5 31
81.0447 53296.1 17
91.0291 21145.4 6
92.0369 54291.3 17
93.021 7587 2
93.0447 60476.7 19
94.0525 20365.5 6
95.0477 53328.6 17
95.0603 29223.2 9
96.037 18715.1 6
96.0444 29971.4 9
97.0449 11241.5 3
101.0197 30665.1 10
104.0368 24013.9 7
105.0447 122774.9 40
106.04 75461.2 24
106.0526 26439.8 8
107.0239 46884.4 15
107.0478 50425.3 16
107.0603 21707.4 7
108.0556 119111.7 39
109.0397 32255 10
109.0635 8992.4 2
110.0275 14002.3 4
111.0353 20678.4 6
114.0275 24883.2 8
119.0239 17425.8 5
119.0478 115598 37
119.0604 21757.1 7
120.0556 177434 58
121.0396 50956.3 16
121.0506 23395.5 7
121.0635 17318.9 5
122.0348 81270.5 26
122.0585 29657.9 9
123.0354 34778.4 11
123.0425 10141.9 3
123.0665 7992.1 2
124.0432 47895 15
124.0507 7856.9 2
124.0743 18834.4 6
127.0352 227820.3 74
127.054 15271 5
129.0143 22630.2 7
130.0399 36451 11
131.0302 38789.1 12
131.0478 79319.1 25
131.0602 20436.6 6
132.043 31877.9 10
132.0556 125183.4 41
133.0511 20154.9 6
133.0636 27784.5 9
133.076 13642.4 4
134.0351 20810.7 6
134.0474 10617.8 3
134.0587 76924.7 25
134.0713 22525.6 7
135.0665 389566.8 127
136.0506 913666.6 299
137.051 203316.2 66
139.0355 16365.4 5
140.0308 16864.4 5
141.0147 552814.9 181
141.0254 162118.3 53
145.0507 27746.8 9
145.0634 22548.3 7
145.076 8508.7 2
146.0348 9976.7 3
146.0587 110838 36
146.0712 94341.4 30
147.0665 1414964.8 463
148.0505 87740.4 28
148.0743 82157.6 26
148.0869 12968.2 4
149.0458 128969.6 42
149.0584 18085.8 5
150.0536 23844 7
150.0652 7677.1 2
151.054 86515.1 28
152.0492 235165.6 77
153.0331 37587 12
155.0489 14803 4
157.0633 15667.6 5
158.0588 13171 4
158.0713 28768 9
159.0666 221654.3 72
160.0505 14842.1 4
160.0748 11398.6 3
160.087 107475.5 35
161.0821 23808.5 7
162.0662 28212.6 9
162.1019 4899 1
163.0614 3049688.5 999
164.0692 176320.8 57
165.0569 19667.9 6
166.0407 34459.3 11
166.0652 41676.2 13
167.0298 21150.5 6
167.0369 5662.8 1
169.0631 20093.5 6
170.0711 29218 9
171.0665 311196.8 101
172.043 6024.6 1
172.0742 96099.9 31
172.0865 20449.9 6
173.0822 92188.9 30
174.0898 9116.8 2
175.0613 32917.2 10
175.0979 17550.3 5
176.0304 29792.8 9
176.069 48297.5 15
176.0816 6677.5 2
177.0571 43861.1 14
178.0485 129143.8 42
178.065 100897.9 33
180.0441 80601.1 26
181.0519 63517.9 20
182.0599 12417.4 4
184.087 23957.7 7
185.0822 89332.4 29
186.0894 21558.1 7
187.0613 7026 2
187.0978 72202.6 23
188.0692 148190.4 48
189.0771 12820.8 4
189.1134 33810.4 11
191.0415 41085 13
191.0564 17555.1 5
192.0256 56687.5 18
192.0638 9251.7 3
195.0317 5011.7 1
198.0898 45121.2 14
200.0694 51149.6 16
200.081 8785.6 2
201.0773 16048.3 5
201.0884 5391.6 1
201.1136 51115.7 16
202.0854 42717.7 13
203.0929 25058.2 8
205.0337 5848.4 1
205.0574 14031.2 4
213.1137 13336.7 4
214.0849 14379.5 4
215.0926 91100.5 29
217.0445 16324 5
219.0364 70205.7 22
229.1084 8727.9 2
231.0365 23123.3 7
231.0875 8871.8 2
232.021 13156.2 4
233.0637 9087 2
234.0362 16978.2 5
236.0517 15970.2 5
245.0394 72481.1 23
245.0637 7105.1 2
246.0475 15907.8 5
247.0314 62327.6 20
248.0635 13511.2 4
252.0462 12197.8 3
255.0676 27176.8 8
257.0832 10024 3
259.079 6340.9 2
261.0472 20125.2 6
270.0546 221002.9 72
271.0626 28433.3 9
272.0501 42367 13
273.0346 12472.1 4
273.0578 59377.9 19
275.0738 212413.2 69
276.0579 14313 4
277.0894 7059.6 2
283.0623 14900 4
285.0782 456434.9 149
286.0421 91091.7 29
287.0738 109702.9 35
288.0451 441998.6 144
301.0898 37001.1 12
303.0688 517873.7 169
305.085 8283.2 2
316.0882 5135.2 1
329.0841 41324.8 13
343.1 8349.9 2
//
