ACCESSION: MSBNK-LCSB-LU022554
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 4392
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4391
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 NEGATIVE
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 16.608 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.007
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1274
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4934197.929687
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: splash10-004i-0910000000-d0cdcf4b6eab44a6cdc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0035 C5N- 1 74.0036 -1.14
76.0193 C5H2N- 2 76.0193 -0.21
89.0033 C6HO- 3 89.0033 -0.31
91.0303 C5H3N2- 2 91.0302 0.86
93.0146 C6H2F- 3 93.0146 -0.02
103.0302 C6H3N2- 2 103.0302 0.18
105.0333 C5H3N3- 3 105.0332 0.73
105.046 C6H5N2- 2 105.0458 1.43
106.0172 C5H2N2O- 2 106.0173 -0.15
108.0568 C5H6N3- 3 108.0567 0.41
109.0096 C6H2FO- 5 109.0095 0.42
111.025 CH3F2N3O- 5 111.025 0.43
113.0209 C6H3F2- 1 113.0208 0.32
115.0303 C7H3N2- 2 115.0302 0.71
117.0095 C6HN2O- 2 117.0094 0.65
118.0412 C6H4N3- 3 118.0411 0.88
119.0252 C6H3N2O- 2 119.0251 0.58
120.0328 C6H4N2O- 2 120.0329 -1.31
127.02 C6H4FO2- 5 127.0201 -0.36
129.0158 C6H3F2O- 3 129.0157 0.22
130.0409 C7H4N3- 3 130.0411 -1.4
131.0486 C7H5N3- 3 131.0489 -2.29
132.0567 C7H6N3- 3 132.0567 0.18
133.028 C6H3N3O- 3 133.0282 -0.88
135.0677 C6H7N4- 3 135.0676 0.38
136.0205 C7H3FNO- 5 136.0204 0.9
138.0362 C7H5FNO- 5 138.0361 0.71
142.0475 C7H6F2N- 2 142.0474 0.97
146.0361 C7H4N3O- 4 146.036 1.02
148.0517 C7H6N3O- 3 148.0516 0.32
158.036 C8H4N3O- 4 158.036 0.07
159.0681 C8H7N4- 5 159.0676 2.83
162.0547 C7H6N4O- 4 162.0547 -0.13
173.0469 C8H5N4O- 5 173.0469 0.05
175.0625 C8H7N4O- 5 175.0625 0
176.0465 C8H6N3O2- 4 176.0466 -0.04
177.0543 C8H7N3O2- 4 177.0544 -0.28
185.0518 C11H6FN2- 4 185.052 -1.62
190.0497 C8H6N4O2- 4 190.0496 0.36
198.0232 C11H3FN2O- 3 198.0235 -1.43
199.0309 C11H4FN2O- 3 199.0313 -1.87
203.0575 C9H7N4O2- 4 203.0574 0.29
204.0652 C9H8N4O2- 4 204.0653 -0.3
213.0468 C12H6FN2O- 3 213.047 -0.65
216.0465 C12H7FNO2- 6 216.0466 -0.44
227.026 C12H4FN2O2- 3 227.0262 -1.11
228.0579 C12H7FN3O- 6 228.0579 0.01
241.0421 C13H6FN2O2- 4 241.0419 1.02
242.0733 C13H9FN3O- 6 242.0735 -0.71
254.0373 C18H6O2- 6 254.0373 -0.19
255.0444 C13H6FN3O2- 5 255.045 -2.15
268.0538 C11H8F2N3O3- 5 268.0539 -0.62
270.0688 C14H9FN3O2- 5 270.0684 1.27
281.0479 C14H6FN4O2- 4 281.048 -0.48
283.064 C14H8FN4O2- 4 283.0637 1.27
303.0695 C14H9F2N4O2- 4 303.0699 -1.46
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
74.0035 2373.5 2
76.0193 8776.5 9
89.0033 23840.7 25
91.0303 4751.2 5
93.0146 29734.2 31
103.0302 32646.2 34
105.0333 2695.3 2
105.046 4837 5
106.0172 10880 11
108.0568 6467.1 6
109.0096 33996 36
111.025 6310 6
113.0209 35077.1 37
115.0303 3342 3
117.0095 7721.4 8
118.0412 14747.6 15
119.0252 4911.2 5
120.0328 2432.9 2
127.02 12556.5 13
129.0158 937383.9 999
130.0409 10137.4 10
131.0486 2386.2 2
132.0567 11200.9 11
133.028 11864.3 12
135.0677 3066 3
136.0205 7094.2 7
138.0362 6013.3 6
142.0475 5357.2 5
146.0361 4512.2 4
148.0517 177621.5 189
158.036 9200.8 9
159.0681 2061.6 2
162.0547 5811 6
173.0469 8847.4 9
175.0625 35681.7 38
176.0465 856242.3 912
177.0543 20003.8 21
185.0518 6130.5 6
190.0497 123763.5 131
198.0232 3297.8 3
199.0309 3223.1 3
203.0575 140234.6 149
204.0652 2628.5 2
213.0468 6973.2 7
216.0465 14291.3 15
227.026 4064.2 4
228.0579 6824.8 7
241.0421 6987 7
242.0733 4860.8 5
254.0373 91281.4 97
255.0444 9751.2 10
268.0538 3205 3
270.0688 5461.5 5
281.0479 4887.2 5
283.064 2264.2 2
303.0695 3869.6 4
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