ACCESSION: MSBNK-LCSB-LU022505
RECORD_TITLE: PharmaGSID_48507; 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 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 8703
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8701
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.626 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 21952006.25
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: splash10-0ik9-1932000000-fda9e5c442447b696e88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.63
53.0386 C4H5+ 1 53.0386 0.68
54.0338 C3H4N+ 1 54.0338 -0.2
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.04
57.0447 C2H5N2+ 1 57.0447 -0.43
66.0338 C4H4N+ 1 66.0338 -0.09
67.029 C3H3N2+ 1 67.0291 -0.79
68.0496 C4H6N+ 2 68.0495 2.38
70.0651 C4H8N+ 1 70.0651 -0.71
71.0729 C4H9N+ 1 71.073 -0.73
79.0291 C4H3N2+ 2 79.0291 0.76
80.0132 C4H2NO+ 2 80.0131 1.66
80.0369 C4H4N2+ 2 80.0369 -0.22
81.0446 C4H5N2+ 1 81.0447 -1.12
91.0291 C5H3N2+ 2 91.0291 0.48
92.037 C5H4N2+ 2 92.0369 1.07
93.0209 C5H3NO+ 4 93.0209 -0.33
93.0447 C5H5N2+ 2 93.0447 -0.31
94.0527 C5H6N2+ 2 94.0525 1.5
95.0478 C4H5N3+ 3 95.0478 -0.46
95.0603 C5H7N2+ 2 95.0604 -0.57
96.037 C6H5F+ 3 96.037 0.66
96.0445 C5H6NO+ 3 96.0444 1.51
96.0556 C4H6N3+ 3 96.0556 -0.67
97.0449 C6H6F+ 3 97.0448 1.31
101.0195 C5H3F2+ 1 101.0197 -2.02
104.0369 C6H4N2+ 2 104.0369 0.13
105.0448 C6H5N2+ 2 105.0447 0.53
106.04 C5H4N3+ 3 106.04 0.37
106.0526 C6H6N2+ 2 106.0525 0.85
107.0242 C5H3N2O+ 2 107.024 1.53
107.0476 C5H5N3+ 3 107.0478 -1.44
107.0605 C6H7N2+ 2 107.0604 0.81
108.0556 C5H6N3+ 3 108.0556 -0.26
109.0398 C5H5N2O+ 2 109.0396 1.16
109.0635 C5H7N3+ 3 109.0634 0.41
110.0275 C5H3FN2+ 2 110.0275 -0.02
111.0355 C5H4FN2+ 2 111.0353 2.15
114.0274 C6H4F2+ 1 114.0276 -1.08
119.0245 C6H3N2O+ 2 119.024 4.14
119.0479 C6H5N3+ 3 119.0478 1.08
119.06 C7H7N2+ 2 119.0604 -2.79
120.0557 C6H6N3+ 3 120.0556 0.28
121.0398 C6H5N2O+ 2 121.0396 0.99
121.0509 C5H5N4+ 3 121.0509 0.27
121.0634 C6H7N3+ 3 121.0634 -0.26
122.0349 C5H4N3O+ 3 122.0349 -0.28
122.0587 C5H6N4+ 3 122.0587 -0.01
123.0356 C6H4FN2+ 2 123.0353 2.63
123.0429 C5H5N3O+ 3 123.0427 1.62
123.0665 C5H7N4+ 3 123.0665 -0.41
124.0432 C6H5FN2+ 2 124.0431 0.24
124.0507 C5H6N3O+ 3 124.0505 1.15
124.0745 C5H8N4+ 3 124.0743 0.98
125.0397 C7H6FO+ 5 125.0397 -0.44
127.0352 C7H5F2+ 1 127.0354 -1.24
127.0538 C5H6FN3+ 4 127.054 -1.46
129.0146 C6H3F2O+ 3 129.0146 -0.1
130.0398 C7H4N3+ 3 130.04 -1.48
131.0302 C6H5F2O+ 3 131.0303 -0.4
131.0479 C7H5N3+ 3 131.0478 0.89
131.0606 C8H7N2+ 2 131.0604 1.45
132.0432 C6H4N4+ 3 132.043 0.92
132.0555 C7H6N3+ 3 132.0556 -0.6
133.0512 C6H5N4+ 4 133.0509 2.66
133.0637 C7H7N3+ 3 133.0634 1.6
133.0763 C8H9N2+ 3 133.076 2.39
134.0352 C6H4N3O+ 4 134.0349 2.13
134.0473 C7H6N2O+ 2 134.0475 -1.42
134.0587 C6H6N4+ 3 134.0587 -0.07
134.0714 C7H8N3+ 3 134.0713 0.82
135.0666 C6H7N4+ 3 135.0665 0.29
136.0434 C7H5FN2+ 2 136.0431 2.22
136.0505 C6H6N3O+ 3 136.0505 0.02
137.051 C7H6FN2+ 2 137.051 0.45
139.0369 C8H5F2+ 4 139.0354 10.91
140.0309 C7H4F2N+ 2 140.0306 2.26
141.0147 C7H3F2O+ 3 141.0146 0.25
141.0257 C6H3F2N2+ 1 141.0259 -1.39
145.051 C7H5N4+ 4 145.0509 1.18
145.0637 C8H7N3+ 4 145.0634 1.58
145.0763 C9H9N2+ 3 145.076 1.98
146.0348 C7H4N3O+ 3 146.0349 -0.65
146.0588 C7H6N4+ 4 146.0587 0.77
146.0713 C8H8N3+ 3 146.0713 -0.08
147.0666 C7H7N4+ 3 147.0665 0.37
148.0506 C7H6N3O+ 3 148.0505 0.12
148.0744 C7H8N4+ 3 148.0743 0.18
148.0869 C8H10N3+ 3 148.0869 0.06
149.0459 C6H5N4O+ 4 149.0458 0.97
149.0585 C7H7N3O+ 4 149.0584 0.95
150.0532 C6H6N4O+ 3 150.0536 -2.98
150.0663 C7H8N3O+ 4 150.0662 0.86
151.0539 C7H6FN3+ 4 151.054 -0.66
152.0493 C6H5FN4+ 4 152.0493 0.39
153.0331 C6H4FN3O+ 5 153.0333 -0.95
155.0488 C6H6FN3O+ 5 155.0489 -0.71
157.0635 C9H7N3+ 4 157.0634 0.3
158.0591 C8H6N4+ 5 158.0587 2.65
158.0716 C9H8N3+ 5 158.0713 1.77
159.0666 C8H7N4+ 4 159.0665 0.55
160.0502 C8H6N3O+ 3 160.0505 -2.17
160.087 C9H10N3+ 5 160.0869 0.64
161.0824 C8H9N4+ 5 161.0822 1.52
161.0947 C9H11N3+ 4 161.0947 -0.58
162.0538 C7H6N4O+ 5 162.0536 0.93
162.0662 C8H8N3O+ 4 162.0662 0.16
162.1029 C9H12N3+ 5 162.1026 1.7
163.0614 C7H7N4O+ 4 163.0614 0
164.0692 C7H8N4O+ 4 164.0693 -0.16
165.057 C7H6FN4+ 5 165.0571 -0.53
166.0411 C7H5FN3O+ 5 166.0411 -0.2
166.0653 C12H8N+ 5 166.0651 1.04
167.0302 C9H5F2O+ 4 167.0303 -0.29
167.0365 C11H5NO+ 6 167.0366 -0.35
169.0632 C10H7N3+ 4 169.0634 -1.5
170.0714 C10H8N3+ 5 170.0713 0.59
171.0665 C9H7N4+ 5 171.0665 -0.19
172.0745 C9H8N4+ 5 172.0743 0.63
172.0866 C10H10N3+ 4 172.0869 -1.87
173.082 C9H9N4+ 5 173.0822 -0.85
174.0901 C9H10N4+ 5 174.09 0.83
175.0614 C8H7N4O+ 5 175.0614 0.02
175.0975 C9H11N4+ 4 175.0978 -2.12
176.0305 C10H4F2N+ 3 176.0306 -0.85
176.0694 C8H8N4O+ 5 176.0693 0.56
176.082 C9H10N3O+ 5 176.0818 0.89
177.0403 C7H5N4O2+ 4 177.0407 -2.48
177.0899 C9H11N3O+ 5 177.0897 1.08
178.0487 C7H6N4O2+ 4 178.0485 1.24
178.065 C8H7FN4+ 6 178.0649 0.4
180.0442 C7H5FN4O+ 6 180.0442 -0.03
181.052 C7H6FN4O+ 6 181.052 -0.01
184.0871 C11H10N3+ 5 184.0869 1.02
185.082 C10H9N4+ 6 185.0822 -0.76
186.0901 C10H10N4+ 6 186.09 0.41
187.0977 C10H11N4+ 6 187.0978 -0.47
188.0693 C9H8N4O+ 5 188.0693 0.33
189.0769 C9H9N4O+ 5 189.0771 -0.94
189.1136 C10H13N4+ 6 189.1135 0.63
190.098 C10H12N3O+ 5 190.0975 2.53
191.0416 C10H5F2N2+ 2 191.0415 0.46
191.0563 C8H7N4O2+ 4 191.0564 -0.04
192.0255 C10H4F2NO+ 4 192.0255 -0.44
192.0638 C8H8N4O2+ 4 192.0642 -1.92
195.032 C4H5F2N4O3+ 5 195.0324 -2.17
196.0392 C12H6NO2+ 5 196.0393 -0.44
198.0901 C11H10N4+ 6 198.09 0.58
200.0694 C10H8N4O+ 5 200.0693 0.89
200.0818 C11H10N3O+ 5 200.0818 0.04
201.0773 C10H9N4O+ 5 201.0771 0.99
201.0898 C11H11N3O+ 5 201.0897 0.82
201.1136 C11H13N4+ 6 201.1135 0.42
202.085 C10H10N4O+ 5 202.0849 0.63
202.1211 C11H14N4+ 6 202.1213 -0.99
203.0928 C10H11N4O+ 5 203.0927 0.2
205.0337 C11H5F2NO+ 4 205.0334 1.39
205.0576 C11H7F2N2+ 1 205.0572 1.96
205.0723 C9H9N4O2+ 4 205.072 1.41
210.0548 C8H7FN4O2+ 5 210.0548 0.44
213.1135 C12H13N4+ 6 213.1135 -0.11
214.0849 C11H10N4O+ 5 214.0849 0.1
215.0928 C11H11N4O+ 5 215.0927 0.27
217.0445 C11H5F2N3+ 4 217.0446 -0.46
217.1086 C11H13N4O+ 5 217.1084 1.02
218.1161 C11H14N4O+ 5 218.1162 -0.29
219.0364 C11H5F2N2O+ 2 219.0364 -0.03
229.0884 C12H10FN4+ 7 229.0884 -0.11
229.1078 C12H13N4O+ 5 229.1084 -2.36
231.0366 C12H5F2N2O+ 2 231.0364 0.84
231.0882 C11H11N4O2+ 4 231.0877 2.3
232.0208 C12H4F2NO2+ 5 232.0205 1.61
233.0638 C16H8FN+ 6 233.0635 1.32
234.0361 C12H6F2NO2+ 5 234.0361 -0.19
236.0523 C12H8F2NO2+ 5 236.0518 2.45
245.0395 C12H5F2N3O+ 4 245.0395 -0.26
245.0635 C17H8FN+ 6 245.0635 -0.11
246.0475 C17H7FO+ 4 246.0475 -0.18
247.0317 C12H5F2N2O2+ 4 247.0314 1.35
247.0791 C12H9F2N4+ 6 247.079 0.38
248.0636 C17H9FO+ 4 248.0632 1.46
252.0466 C12H8F2NO3+ 7 252.0467 -0.24
255.0673 C13H8FN4O+ 7 255.0677 -1.38
256.0754 C13H9FN4O+ 7 256.0755 -0.34
257.0831 C13H10FN4O+ 7 257.0833 -0.85
260.0863 C13H10F2N4+ 7 260.0868 -1.91
261.0468 C13H7F2N2O2+ 2 261.047 -0.84
270.0547 C13H7FN4O2+ 5 270.0548 -0.15
272.0501 C13H6F2N4O+ 6 272.0504 -1.13
273.0347 C18H6FO2+ 5 273.0346 0.36
273.0582 C13H7F2N4O+ 6 273.0582 -0.16
275.0738 C13H9F2N4O+ 6 275.0739 -0.35
276.0807 C16H9FN4+ 7 276.0806 0.55
277.0895 C13H11F2N4O+ 6 277.0895 -0.2
283.0629 C14H8FN4O2+ 4 283.0626 1.09
284.0703 C14H9FN4O2+ 4 284.0704 -0.35
285.0782 C14H10FN4O2+ 4 285.0782 -0.17
286.0424 C14H6F2N3O2+ 3 286.0423 0.34
287.0738 C14H9F2N4O+ 4 287.0739 -0.25
288.0451 C13H6F2N4O2+ 5 288.0453 -0.78
288.0589 C16H10F2O3+ 3 288.0593 -1.32
289.053 C13H7F2N4O2+ 5 289.0532 -0.5
289.0893 C14H11F2N4O+ 4 289.0895 -0.74
290.0591 C16H7FN4O+ 5 290.0598 -2.38
301.0894 C15H11F2N4O+ 4 301.0895 -0.34
303.0688 C14H9F2N4O2+ 3 303.0688 -0.07
304.0764 C14H10F2N4O2+ 3 304.0766 -0.61
305.0844 C14H11F2N4O2+ 3 305.0845 -0.24
306.0685 C14H10F2N3O3+ 3 306.0685 0.14
315.0691 C15H9F2N4O2+ 3 315.0688 0.96
316.0596 C17H8N4O3+ 2 316.0591 1.68
317.0844 C15H11F2N4O2+ 3 317.0845 -0.27
326.0742 C17H10F2N3O2+ 1 326.0736 1.86
327.0812 C17H11F2N3O2+ 1 327.0814 -0.51
329.0845 C16H11F2N4O2+ 2 329.0845 -0.01
331.1012 C18H15F2NO3+ 2 331.1015 -0.62
343.1002 C17H13F2N4O2+ 1 343.1001 0.34
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
53.0023 21681.3 6
53.0386 66949.2 21
54.0338 8332 2
55.0542 773148.4 245
56.0495 13388.8 4
57.0447 10562.9 3
66.0338 23883.8 7
67.029 4710.4 1
68.0496 4652 1
70.0651 9046.6 2
71.0729 4983.8 1
79.0291 17055 5
80.0132 4482.8 1
80.0369 38103 12
81.0446 16883.4 5
91.0291 4809.2 1
92.037 11818.4 3
93.0209 8555.4 2
93.0447 17284.7 5
94.0527 7655.1 2
95.0478 131890.6 41
95.0603 29382.1 9
96.037 15350.1 4
96.0445 5576.9 1
96.0556 10024.4 3
97.0449 8407 2
101.0195 6027.5 1
104.0369 11717.2 3
105.0448 23123.1 7
106.04 30535.8 9
106.0526 17647.3 5
107.0242 14539 4
107.0476 33295.9 10
107.0605 7588.9 2
108.0556 34122.9 10
109.0398 12887.5 4
109.0635 20736.6 6
110.0275 5537.6 1
111.0355 4794.7 1
114.0274 9436.3 2
119.0245 4914 1
119.0479 47100.4 14
119.06 5650.9 1
120.0557 65340.4 20
121.0398 10207.8 3
121.0509 8961.8 2
121.0634 18508.2 5
122.0349 32704.5 10
122.0587 10419.4 3
123.0356 11254.1 3
123.0429 5509.8 1
123.0665 7135.4 2
124.0432 10467 3
124.0507 13018 4
124.0745 31232.2 9
125.0397 41964.2 13
127.0352 190697.7 60
127.0538 36713 11
129.0146 10662.4 3
130.0398 8702.7 2
131.0302 6668.8 2
131.0479 46547.5 14
131.0606 4400.3 1
132.0432 9020.6 2
132.0555 52854.6 16
133.0512 5453 1
133.0637 20927 6
133.0763 9711.5 3
134.0352 12106.1 3
134.0473 6221.5 1
134.0587 78375.6 24
134.0714 10200.1 3
135.0666 247758.6 78
136.0434 32672.7 10
136.0505 205988.2 65
137.051 161967.9 51
139.0369 5827.4 1
140.0309 4494.1 1
141.0147 857949.6 272
141.0257 55796.6 17
145.051 9771.8 3
145.0637 9341.1 2
145.0763 7561.7 2
146.0348 10178.2 3
146.0588 49531.6 15
146.0713 80305.6 25
147.0666 951607.9 302
148.0506 43128.8 13
148.0744 142752.3 45
148.0869 13001.1 4
149.0459 135334.7 42
149.0585 15354.2 4
150.0532 7863.4 2
150.0663 5312.8 1
151.0539 53244.4 16
152.0493 261311.7 82
153.0331 27935.9 8
155.0488 36426.3 11
157.0635 10699.2 3
158.0591 9381.1 2
158.0716 16456.4 5
159.0666 110893.6 35
160.0502 8544.5 2
160.087 90500.1 28
161.0824 15935.6 5
161.0947 6529.7 2
162.0538 7558.4 2
162.0662 24184.8 7
162.1029 6795.7 2
163.0614 3145701.5 999
164.0692 245707.9 78
165.057 13385.8 4
166.0411 29911.8 9
166.0653 76622 24
167.0302 12940.7 4
167.0365 11619.5 3
169.0632 8514.5 2
170.0714 26967.5 8
171.0665 72536.2 23
172.0745 36742.9 11
172.0866 20574.8 6
173.082 54979.7 17
174.0901 15874.5 5
175.0614 43650.7 13
175.0975 7667.1 2
176.0305 8903 2
176.0694 88937.9 28
176.082 10823.9 3
177.0403 10244.8 3
177.0899 8961 2
178.0487 40429.2 12
178.065 216245.8 68
180.0442 398612.5 126
181.052 134499.9 42
184.0871 47614.2 15
185.082 35849.9 11
186.0901 13800.1 4
187.0977 80068.2 25
188.0693 56638.7 17
189.0769 20329.7 6
189.1136 67597.7 21
190.098 9225.4 2
191.0416 17675.4 5
191.0563 127354.8 40
192.0255 15826.6 5
192.0638 23295.8 7
195.032 7226.5 2
196.0392 11579.8 3
198.0901 27592.8 8
200.0694 31889.9 10
200.0818 16689.4 5
201.0773 20677.3 6
201.0898 12737.8 4
201.1136 132757.6 42
202.085 62666.4 19
202.1211 6858.7 2
203.0928 16619.2 5
205.0337 4956.1 1
205.0576 5158 1
205.0723 5649.3 1
210.0548 91942.6 29
213.1135 56753.1 18
214.0849 19634.8 6
215.0928 337775.4 107
217.0445 12336.4 3
217.1086 24448 7
218.1161 29134.5 9
219.0364 45317.5 14
229.0884 41198.1 13
229.1078 22504 7
231.0366 6786.4 2
231.0882 20222.5 6
232.0208 5831.2 1
233.0638 6646.7 2
234.0361 11329.5 3
236.0523 7929.2 2
245.0395 26071.9 8
245.0635 8744.6 2
246.0475 14161.1 4
247.0317 24933 7
247.0791 27083.4 8
248.0636 7175.7 2
252.0466 6128 1
255.0673 38243.2 12
256.0754 13026.2 4
257.0831 12943.6 4
260.0863 8414.4 2
261.0468 11371.2 3
270.0547 75572.1 23
272.0501 19605.7 6
273.0347 27118.4 8
273.0582 118127.7 37
275.0738 354403.7 112
276.0807 9439.5 2
277.0895 56434.3 17
283.0629 13111.9 4
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288.0589 81473.4 25
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343.1002 59158.4 18
//
