ACCESSION: MSBNK-LCSB-LU060503
RECORD_TITLE: PharmaGSID_48519; LC-ESI-QFT; MS2; CE: 45; 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 605
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8557
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8553
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48519
CH$NAME: 3-(2-bromophenyl)-7-[[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H20BrN5O4
CH$EXACT_MASS: 497.0699
CH$SMILES: CN1C(=O)N(CC2=CN=C(NC3=CC4=C(OC(CO)CO4)C=C3)N=C12)C1=CC=CC=C1Br
CH$IUPAC: InChI=1S/C22H20BrN5O4/c1-27-20-13(10-28(22(27)30)17-5-3-2-4-16(17)23)9-24-21(26-20)25-14-6-7-18-19(8-14)31-12-15(11-29)32-18/h2-9,15,29H,10-12H2,1H3,(H,24,25,26)
CH$LINK: PUBCHEM
CID:10345790
CH$LINK: INCHIKEY
KCIDXSZMKJKCSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8521248
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.353 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 498.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3538862.4375
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: splash10-0udi-4039000000-5073b5389b772c7b5236
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.56
57.0335 C3H5O+ 1 57.0335 0.49
66.0338 C4H4N+ 1 66.0338 -0.5
68.0494 C4H6N+ 1 68.0495 -0.7
70.0651 C4H8N+ 1 70.0651 -0.64
81.0448 C4H5N2+ 1 81.0447 1.5
95.0604 C5H7N2+ 1 95.0604 -0.17
108.0559 C5H6N3+ 2 108.0556 2.23
110.0713 C5H8N3+ 2 110.0713 0.39
126.0661 C5H8N3O+ 2 126.0662 -0.68
137.0825 C6H9N4+ 3 137.0822 2.34
159.0555 C9H7N2O+ 2 159.0553 1.07
163.0502 C8H7N2O2+ 2 163.0502 -0.23
166.0623 C9H10O3+ 2 166.0624 -1.16
170.0711 C10H8N3+ 3 170.0713 -1.18
172.0868 C10H10N3+ 4 172.0869 -0.87
180.0657 C9H10NO3+ 3 180.0655 0.85
181.0733 C9H11NO3+ 2 181.0733 -0.4
186.0664 C10H8N3O+ 3 186.0662 1.02
187.0977 C10H11N4+ 4 187.0978 -0.46
188.0821 C10H10N3O+ 3 188.0818 1.21
194.081 C10H12NO3+ 3 194.0812 -0.68
196.0868 C12H10N3+ 4 196.0869 -0.74
198.0661 C11H8N3O+ 4 198.0662 -0.56
198.1025 C12H12N3+ 3 198.1026 -0.37
199.0978 C11H11N4+ 4 199.0978 -0.02
200.0823 C11H10N3O+ 3 200.0818 2.24
201.0767 C10H9N4O+ 4 201.0771 -2.13
207.0765 C10H11N2O3+ 4 207.0764 0.43
211.0983 C12H11N4+ 4 211.0978 2.08
212.0825 C12H10N3O+ 3 212.0818 2.99
213.1136 C12H13N4+ 4 213.1135 0.69
214.061 C11H8N3O2+ 3 214.0611 -0.65
214.0856 C11H10N4O+ 3 214.0849 3.03
214.0976 C12H12N3O+ 3 214.0975 0.31
215.0927 C11H11N4O+ 3 215.0927 -0.08
216.0767 C11H10N3O2+ 3 216.0768 -0.09
217.1084 C11H13N4O+ 3 217.1084 0.19
219.0763 C11H11N2O3+ 4 219.0764 -0.61
221.0916 C11H13N2O3+ 3 221.0921 -2.28
224.0819 C13H10N3O+ 4 224.0818 0.35
226.0615 C12H8N3O2+ 4 226.0611 1.79
226.0978 C13H12N3O+ 3 226.0975 1.21
227.0928 C12H11N4O+ 3 227.0927 0.37
227.1292 C13H15N4+ 4 227.1291 0.4
228.0767 C12H10N3O2+ 3 228.0768 -0.25
228.1002 C12H12N4O+ 3 228.1006 -1.61
229.1084 C12H13N4O+ 3 229.1084 -0.11
241.1085 C13H13N4O+ 3 241.1084 0.36
242.0925 C13H12N3O2+ 2 242.0924 0.6
243.0877 C12H11N4O2+ 2 243.0877 0.25
244.0954 C12H12N4O2+ 2 244.0955 -0.29
245.1034 C12H13N4O2+ 2 245.1033 0.55
253.1084 C14H13N4O+ 3 253.1084 0.06
254.0925 C14H12N3O2+ 2 254.0924 0.34
255.0879 C13H11N4O2+ 3 255.0877 0.85
255.1239 C14H15N4O+ 3 255.124 -0.68
271.1188 C14H15N4O2+ 2 271.119 -0.53
272.1032 C14H14N3O3+ 4 272.103 0.81
301.1296 C15H17N4O3+ 4 301.1295 0.12
384.046 C17H15BrN5O+ 3 384.0454 1.44
412.0406 C18H15BrN5O2+ 2 412.0404 0.51
498.0775 C22H21BrN5O4+ 1 498.0771 0.68
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
54.0339 20420.1 6
57.0335 9612.9 2
66.0338 84238.7 26
68.0494 131401.4 40
70.0651 4717.5 1
81.0448 4134.1 1
95.0604 1470275.6 454
108.0559 3594.6 1
110.0713 6565.8 2
126.0661 9607.9 2
137.0825 5433.7 1
159.0555 3881.8 1
163.0502 3901.6 1
166.0623 6163.6 1
170.0711 9662.7 2
172.0868 3850 1
180.0657 4355 1
181.0733 4669.6 1
186.0664 8076.8 2
187.0977 76396.9 23
188.0821 7067.9 2
194.081 5676.1 1
196.0868 7066.7 2
198.0661 12583.4 3
198.1025 7498.1 2
199.0978 31074.8 9
200.0823 16557.6 5
201.0767 3779.6 1
207.0765 48735.5 15
211.0983 4277.9 1
212.0825 12112.1 3
213.1136 14879.7 4
214.061 41031.2 12
214.0856 3679.1 1
214.0976 4742.7 1
215.0927 445604.3 137
216.0767 66970.2 20
217.1084 8898.4 2
219.0763 14001.5 4
221.0916 4071.6 1
224.0819 39836.4 12
226.0615 17144.3 5
226.0978 11332 3
227.0928 29943.3 9
227.1292 21117.9 6
228.0767 10948.1 3
228.1002 4613.4 1
229.1084 8934.4 2
241.1085 20207.2 6
242.0925 8124.6 2
243.0877 233655.7 72
244.0954 16007.3 4
245.1034 29698.2 9
253.1084 33288.3 10
254.0925 8423.7 2
255.0879 11057.8 3
255.1239 19698.8 6
271.1188 16885.3 5
272.1032 29876 9
301.1296 3228772.8 999
384.046 14754 4
412.0406 18995.8 5
498.0775 160631 49
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