ACCESSION: MSBNK-LCSB-LU022555
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 4374
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4369
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.608 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 5177683.886719
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-0900000000-1598dc461fcafa376e4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0194 C4H2N- 1 64.0193 1.97
74.0036 C5N- 1 74.0036 0.2
76.0193 C5H2N- 3 76.0193 0.6
83.0302 C5H4F- 3 83.0303 -0.28
89.0033 C6HO- 3 89.0033 0.47
91.0302 C5H3N2- 2 91.0302 -0.23
93.0146 C6H2F- 3 93.0146 0.31
95.0306 C6H4F- 3 95.0303 3.37
103.0302 C6H3N2- 2 103.0302 0.63
105.0333 C5H3N3- 3 105.0332 0.37
105.0458 C6H5N2- 2 105.0458 -0.24
106.0173 C5H2N2O- 2 106.0173 -0.01
108.0567 C5H6N3- 3 108.0567 -0.37
109.0095 C6H2FO- 5 109.0095 0.28
111.0252 C6H4FO- 5 111.0252 -0.14
113.0208 C6H3F2- 1 113.0208 -0.35
115.0303 C7H3N2- 2 115.0302 1.24
117.0095 C6HN2O- 2 117.0094 0.45
118.0411 C6H4N3- 3 118.0411 0.5
119.025 C6H3N2O- 2 119.0251 -0.58
120.033 C6H4N2O- 2 120.0329 0.54
121.0409 C6H5N2O- 2 121.0407 1.13
127.02 C6H4FO2- 5 127.0201 -0.48
129.0158 C6H3F2O- 3 129.0157 0.45
130.041 C7H4N3- 3 130.0411 -0.46
132.0202 C6H2N3O- 3 132.0203 -0.68
132.0566 C7H6N3- 3 132.0567 -0.98
133.0282 C6H3N3O- 3 133.0282 0.27
136.0204 C7H3FNO- 5 136.0204 0.11
138.0361 C7H5FNO- 5 138.0361 -0.07
142.0475 C7H6F2N- 1 142.0474 0.75
146.0361 C7H4N3O- 4 146.036 1.02
147.0313 C6H3N4O- 3 147.0312 0.32
148.0517 C7H6N3O- 4 148.0516 0.52
158.0356 C8H4N3O- 3 158.036 -2.54
162.0547 C7H6N4O- 4 162.0547 0.24
173.0468 C8H5N4O- 4 173.0469 -0.74
175.0264 C7H3N4O2- 4 175.0261 1.44
175.0625 C8H7N4O- 5 175.0625 0.08
176.0466 C8H6N3O2- 4 176.0466 0.05
177.0539 C8H7N3O2- 4 177.0544 -2.43
185.0519 C11H6FN2- 4 185.052 -0.79
186.0366 C11H5FNO- 5 186.0361 2.95
190.0497 C8H6N4O2- 4 190.0496 0.2
198.0235 C11H3FN2O- 3 198.0235 -0.12
199.0314 C11H4FN2O- 3 199.0313 0.5
203.0576 C9H7N4O2- 4 203.0574 0.52
206.0359 C12H4N3O- 5 206.036 -0.33
213.0465 C12H6FN2O- 3 213.047 -2.23
227.0258 C12H4FN2O2- 3 227.0262 -1.72
254.0373 C18H6O2- 6 254.0373 -0.25
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
64.0194 2886.1 3
74.0036 5547.4 7
76.0193 4792.5 6
83.0302 2838 3
89.0033 87894.2 114
91.0302 8717.9 11
93.0146 61220.8 79
95.0306 3361.7 4
103.0302 24616.2 32
105.0333 8328.4 10
105.0458 7355.4 9
106.0173 26601.5 34
108.0567 4623.5 6
109.0095 95932.4 124
111.0252 5976.4 7
113.0208 23884.8 31
115.0303 4070.6 5
117.0095 9847.6 12
118.0411 24955.7 32
119.025 4954.4 6
120.033 4719.6 6
121.0409 3948.5 5
127.02 9161.3 11
129.0158 767945.6 999
130.041 11364.3 14
132.0202 4140.5 5
132.0566 8303.6 10
133.0282 91983.6 119
136.0204 11903.7 15
138.0361 10344 13
142.0475 3671.1 4
146.0361 8462.1 11
147.0313 4877.9 6
148.0517 675894.9 879
158.0356 10213.6 13
162.0547 12446.3 16
173.0468 7689.8 10
175.0264 4609.4 5
175.0625 76066.6 98
176.0466 658262.1 856
177.0539 7374.2 9
185.0519 5537 7
186.0366 3568.5 4
190.0497 93271 121
198.0235 2438.1 3
199.0314 3098.6 4
203.0576 101394.4 131
206.0359 3713.1 4
213.0465 5089.2 6
227.0258 2274.6 2
254.0373 87465.1 113
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