ACCESSION: MSBNK-LCSB-LU022504
RECORD_TITLE: PharmaGSID_48507; 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 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 8723
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8722
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.626 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 22843670.75
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: splash10-0zfr-1859000000-b166ad3a532ae52a5780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.39
53.0386 C4H5+ 1 53.0386 -0.19
55.0542 C4H7+ 1 55.0542 -0.3
56.0494 C3H6N+ 1 56.0495 -1.8
59.0491 C3H7O+ 1 59.0491 -0.32
66.0338 C4H4N+ 1 66.0338 -1.02
70.0649 C4H8N+ 1 70.0651 -3.54
79.0291 C4H3N2+ 2 79.0291 0.08
80.0369 C4H4N2+ 2 80.0369 0.06
94.0523 C5H6N2+ 1 94.0525 -3.13
95.0477 C4H5N3+ 3 95.0478 -0.62
95.0603 C5H7N2+ 2 95.0604 -1.05
96.0369 C6H5F+ 3 96.037 -0.69
96.0555 C4H6N3+ 2 96.0556 -1.06
105.0447 C6H5N2+ 2 105.0447 -0.13
106.0396 C5H4N3+ 2 106.04 -3.15
107.0477 C5H5N3+ 3 107.0478 -1.3
108.0554 C5H6N3+ 3 108.0556 -2.1
109.0635 C5H7N3+ 3 109.0634 0.62
119.0479 C6H5N3+ 3 119.0478 0.5
120.0557 C6H6N3+ 3 120.0556 0.6
122.0347 C5H4N3O+ 3 122.0349 -1.28
123.0662 C5H7N4+ 3 123.0665 -2.95
124.0743 C5H8N4+ 3 124.0743 -0.56
125.0398 C7H6FO+ 5 125.0397 0.54
127.0352 C7H5F2+ 1 127.0354 -1.66
127.0539 C5H6FN3+ 4 127.054 -1.1
131.0478 C7H5N3+ 3 131.0478 -0.28
132.0557 C7H6N3+ 3 132.0556 0.32
133.0632 C7H7N3+ 3 133.0634 -1.84
134.0587 C6H6N4+ 3 134.0587 0.27
134.0713 C7H8N3+ 3 134.0713 0.36
135.0664 C6H7N4+ 3 135.0665 -0.84
136.0433 C7H5FN2+ 2 136.0431 0.99
136.0505 C6H6N3O+ 3 136.0505 -0.43
137.051 C7H6FN2+ 2 137.051 0.22
141.0145 C7H3F2O+ 3 141.0146 -0.72
146.0587 C7H6N4+ 3 146.0587 -0.27
146.0714 C8H8N3+ 3 146.0713 0.54
147.0664 C7H7N4+ 3 147.0665 -0.56
148.0506 C7H6N3O+ 4 148.0505 0.74
148.0743 C7H8N4+ 3 148.0743 -0.33
148.0868 C8H10N3+ 3 148.0869 -0.77
149.0457 C6H5N4O+ 3 149.0458 -0.46
151.0538 C7H6FN3+ 4 151.054 -1.57
152.0492 C6H5FN4+ 4 152.0493 -0.31
153.0329 C6H4FN3O+ 5 153.0333 -2.25
155.0486 C6H6FN3O+ 5 155.0489 -2.08
159.0664 C8H7N4+ 3 159.0665 -0.99
160.0747 C8H8N4+ 5 160.0743 2.37
160.0866 C9H10N3+ 4 160.0869 -1.93
161.0946 C9H11N3+ 4 161.0947 -0.67
162.0537 C7H6N4O+ 5 162.0536 0.83
162.0662 C8H8N3O+ 4 162.0662 0.16
162.1025 C9H12N3+ 4 162.1026 -0.37
163.0613 C7H7N4O+ 4 163.0614 -0.74
164.0692 C7H8N4O+ 4 164.0693 -0.54
166.065 C7H7FN4+ 5 166.0649 0.59
167.0366 C11H5NO+ 6 167.0366 0.19
170.0713 C10H8N3+ 5 170.0713 0.23
172.0461 C7H6F2N2O+ 1 172.0443 10.84
172.0869 C10H10N3+ 5 172.0869 -0.27
173.0823 C9H9N4+ 5 173.0822 0.73
174.0895 C9H10N4+ 4 174.09 -3.11
175.0613 C8H7N4O+ 5 175.0614 -0.5
175.0975 C9H11N4+ 4 175.0978 -2.03
176.0691 C8H8N4O+ 5 176.0693 -0.83
176.0816 C9H10N3O+ 4 176.0818 -1.54
177.0405 C7H5N4O2+ 4 177.0407 -1.19
177.0569 C8H6FN4+ 6 177.0571 -1.16
177.077 C8H9N4O+ 5 177.0771 -0.29
177.0897 C9H11N3O+ 5 177.0897 0.39
178.0649 C8H7FN4+ 7 178.0649 -0.28
178.1212 C9H14N4+ 6 178.1213 -0.57
180.0441 C7H5FN4O+ 6 180.0442 -0.53
181.052 C7H6FN4O+ 6 181.052 -0.18
182.0598 C7H7FN4O+ 6 182.0598 -0.32
184.0874 C11H10N3+ 5 184.0869 2.6
187.0612 C9H7N4O+ 5 187.0614 -1.07
187.0976 C10H11N4+ 6 187.0978 -1.12
189.0772 C9H9N4O+ 5 189.0771 0.84
189.1135 C10H13N4+ 6 189.1135 -0.02
190.0976 C10H12N3O+ 5 190.0975 0.36
191.0562 C8H7N4O2+ 4 191.0564 -0.6
192.0642 C8H8N4O2+ 4 192.0642 0.3
195.0316 C12H5NO2+ 5 195.0315 0.39
196.0395 C12H6NO2+ 5 196.0393 0.96
200.0692 C10H8N4O+ 5 200.0693 -0.1
200.0818 C11H10N3O+ 5 200.0818 -0.19
201.077 C10H9N4O+ 5 201.0771 -0.53
201.0894 C11H11N3O+ 5 201.0897 -1.07
201.1134 C11H13N4+ 6 201.1135 -0.34
202.0848 C10H10N4O+ 5 202.0849 -0.65
202.1212 C11H14N4+ 6 202.1213 -0.62
203.0929 C10H11N4O+ 5 203.0927 0.81
205.0723 C9H9N4O2+ 4 205.072 1.49
210.0548 C8H7FN4O2+ 5 210.0548 0.23
213.1133 C12H13N4+ 6 213.1135 -0.68
214.0846 C11H10N4O+ 5 214.0849 -1.61
215.0926 C11H11N4O+ 5 215.0927 -0.58
217.1083 C11H13N4O+ 5 217.1084 -0.53
218.1163 C11H14N4O+ 5 218.1162 0.2
219.0359 C11H5F2N2O+ 3 219.0364 -2.47
229.0885 C12H10FN4+ 7 229.0884 0.36
229.108 C12H13N4O+ 5 229.1084 -1.76
231.087 C11H11N4O2+ 4 231.0877 -2.65
247.0786 C12H9F2N4+ 7 247.079 -1.6
255.0677 C13H8FN4O+ 6 255.0677 0.11
256.0755 C13H9FN4O+ 7 256.0755 -0.1
257.0832 C13H10FN4O+ 7 257.0833 -0.5
259.0788 C13H9F2N4+ 8 259.079 -0.82
260.086 C13H10F2N4+ 7 260.0868 -2.96
271.0626 C13H8FN4O2+ 6 271.0626 0.04
273.0582 C13H7F2N4O+ 6 273.0582 -0.27
275.0737 C13H9F2N4O+ 6 275.0739 -0.79
276.0577 C13H8F2N3O2+ 4 276.0579 -0.91
276.0811 C16H9FN4+ 6 276.0806 1.99
277.0891 C13H11F2N4O+ 6 277.0895 -1.52
283.0626 C14H8FN4O2+ 4 283.0626 0.23
284.0702 C14H9FN4O2+ 4 284.0704 -0.88
285.0781 C14H10FN4O2+ 4 285.0782 -0.6
287.0738 C14H9F2N4O+ 4 287.0739 -0.35
289.0527 C13H7F2N4O2+ 4 289.0532 -1.45
289.09 C14H11F2N4O+ 4 289.0895 1.58
290.0589 C16H7FN4O+ 5 290.0598 -3.12
290.11 C15H14F2N3O+ 4 290.1099 0.16
301.09 C15H11F2N4O+ 4 301.0895 1.59
303.0687 C14H9F2N4O2+ 3 303.0688 -0.38
304.0764 C14H10F2N4O2+ 3 304.0766 -0.81
305.0843 C14H11F2N4O2+ 3 305.0845 -0.64
306.0685 C14H10F2N3O3+ 3 306.0685 0.14
314.1105 C17H14F2N3O+ 2 314.1099 1.74
315.0694 C15H9F2N4O2+ 3 315.0688 1.83
316.0591 C17H8N4O3+ 2 316.0591 -0.06
316.0898 C16H12F2N3O2+ 2 316.0892 1.88
317.0843 C15H11F2N4O2+ 3 317.0845 -0.36
318.1042 C16H14F2N3O2+ 2 318.1049 -1.94
326.0737 C17H10F2N3O2+ 1 326.0736 0.46
327.0808 C17H11F2N3O2+ 1 327.0814 -1.72
329.0842 C16H11F2N4O2+ 2 329.0845 -0.75
331.1365 C17H17F2N4O+ 2 331.1365 -0.01
342.105 C18H14F2N3O2+ 1 342.1049 0.37
343.1001 C17H13F2N4O2+ 1 343.1001 -0.1
359.1312 C18H17F2N4O2+ 1 359.1314 -0.61
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
53.0022 13845 4
53.0386 65805.8 20
55.0542 1255677.9 392
56.0494 8241.9 2
59.0491 3889.4 1
66.0338 4738.6 1
70.0649 7484.6 2
79.0291 4618.5 1
80.0369 9655.5 3
94.0523 5290.1 1
95.0477 94654.4 29
95.0603 14661.8 4
96.0369 11180 3
96.0555 5443.6 1
105.0447 7606.1 2
106.0396 4765 1
107.0477 14073.4 4
108.0554 8595 2
109.0635 21419 6
119.0479 5384 1
120.0557 12135.2 3
122.0347 8752.7 2
123.0662 6394.5 2
124.0743 15429 4
125.0398 33991.3 10
127.0352 180863.8 56
127.0539 25526.2 7
131.0478 9057.6 2
132.0557 9256.3 2
133.0632 6215.8 1
134.0587 52556.2 16
134.0713 5154.4 1
135.0664 127865.6 39
136.0433 12268.8 3
136.0505 25655 8
137.051 41753.5 13
141.0145 1002021.3 313
146.0587 32650.1 10
146.0714 22560.8 7
147.0664 273947.4 85
148.0506 19176.1 5
148.0743 89910.4 28
148.0868 7669.4 2
149.0457 80824.1 25
151.0538 7074.3 2
152.0492 87190.5 27
153.0329 6028 1
155.0486 28932.2 9
159.0664 25355.6 7
160.0747 21399.5 6
160.0866 34421.5 10
161.0946 12631.1 3
162.0537 11768.7 3
162.0662 16922.2 5
162.1025 6144.5 1
163.0613 2059042.9 644
164.0692 94906.7 29
166.065 102405.3 32
167.0366 5377.4 1
170.0713 10408.8 3
172.0461 4137.2 1
172.0869 11717.2 3
173.0823 14377.7 4
174.0895 9636.4 3
175.0613 40855.3 12
175.0975 5659.9 1
176.0691 76220.5 23
176.0816 23050.2 7
177.0405 18203.9 5
177.0569 10139.7 3
177.077 14571.8 4
177.0897 15599.8 4
178.0649 189242.7 59
178.1212 16825.4 5
180.0441 943793.9 295
181.052 130352.7 40
182.0598 18742.8 5
184.0874 20198.5 6
187.0612 4323.6 1
187.0976 35174 11
189.0772 25932.5 8
189.1135 88996.9 27
190.0976 19491.4 6
191.0562 390366.1 122
192.0642 18462.3 5
195.0316 6534.8 2
196.0395 5150 1
200.0692 11983.6 3
200.0818 35354.2 11
201.077 32407.6 10
201.0894 16849.4 5
201.1134 129454.7 40
202.0848 94106.4 29
202.1212 30059.9 9
203.0929 11544.8 3
205.0723 6202.3 1
210.0548 50312.8 15
213.1133 167150.1 52
214.0846 11578.3 3
215.0926 831483.1 260
217.1083 137094 42
218.1163 54235.4 16
219.0359 7337.7 2
229.0885 25666.6 8
229.108 49957.5 15
231.087 20135.6 6
247.0786 24037.9 7
255.0677 22183.8 6
256.0755 17485.8 5
257.0832 14972.7 4
259.0788 13024.5 4
260.086 25977.4 8
271.0626 13963.9 4
273.0582 74709.9 23
275.0737 194724.6 60
276.0577 18674.6 5
276.0811 45812.1 14
277.0891 111919.1 35
283.0626 14730.8 4
284.0702 78508.1 24
285.0781 1116703.2 349
287.0738 391587.8 122
289.0527 42248.2 13
289.09 35802 11
290.0589 54763.4 17
290.11 6694.3 2
301.09 9772.1 3
303.0687 3193928 999
304.0764 1347588.8 421
305.0843 1248610 390
306.0685 29288.9 9
314.1105 13052.6 4
315.0694 6300 1
316.0591 14002.1 4
316.0898 11162.4 3
317.0843 546063.5 170
318.1042 33194.3 10
326.0737 6750.5 2
327.0808 40641 12
329.0842 315533.4 98
331.1365 18468 5
342.105 43593.3 13
343.1001 70977.1 22
359.1312 276787.5 86
//
