ACCESSION: MSBNK-LCSB-LU060504
RECORD_TITLE: PharmaGSID_48519; 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 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 8527
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8524
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.353 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 4133155.5625
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: splash10-00kb-9341000000-1ad1ec9b31fb49aaa407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.03
53.0023 C3HO+ 1 53.0022 2.61
53.0259 C3H3N+ 1 53.026 -1.96
54.0339 C3H4N+ 1 54.0338 0.77
57.0335 C3H5O+ 1 57.0335 0.82
66.0338 C4H4N+ 1 66.0338 -0.04
68.0495 C4H6N+ 1 68.0495 -0.03
70.0651 C4H8N+ 1 70.0651 -0.86
80.0496 C5H6N+ 1 80.0495 1.6
81.0448 C4H5N2+ 1 81.0447 0.75
91.0542 C7H7+ 1 91.0542 -0.32
93.0448 C5H5N2+ 1 93.0447 1.27
95.0604 C5H7N2+ 1 95.0604 0.47
96.0445 C5H6NO+ 2 96.0444 0.95
96.0681 C5H8N2+ 1 96.0682 -0.54
107.0128 C6H3O2+ 2 107.0128 0.65
107.0491 C7H7O+ 2 107.0491 -0.42
108.0443 C6H6NO+ 2 108.0444 -0.71
108.0557 C5H6N3+ 2 108.0556 0.74
110.0362 C6H6O2+ 2 110.0362 0.05
110.0715 C5H8N3+ 2 110.0713 1.7
118.0655 C8H8N+ 1 118.0651 3.21
119.0493 C8H7O+ 2 119.0491 1.48
119.0605 C7H7N2+ 1 119.0604 1.45
120.0557 C6H6N3+ 2 120.0556 0.67
124.0395 C6H6NO2+ 2 124.0393 1.24
125.047 C6H7NO2+ 2 125.0471 -0.81
126.0663 C5H8N3O+ 2 126.0662 0.77
131.0605 C8H7N2+ 1 131.0604 0.64
135.044 C8H7O2+ 2 135.0441 -0.68
135.0555 C7H7N2O+ 2 135.0553 1.56
136.0395 C7H6NO2+ 2 136.0393 1.28
137.0823 C6H9N4+ 3 137.0822 1
138.0663 C6H8N3O+ 2 138.0662 0.83
143.0604 C9H7N2+ 1 143.0604 0.48
145.0763 C9H9N2+ 1 145.076 1.67
146.0716 C8H8N3+ 2 146.0713 2.43
147.0437 C9H7O2+ 2 147.0441 -2.18
147.0552 C8H7N2O+ 2 147.0553 -0.44
149.0345 C7H5N2O2+ 2 149.0346 -0.44
149.0821 C7H9N4+ 3 149.0822 -0.72
155.0606 C10H7N2+ 2 155.0604 1.35
158.0714 C9H8N3+ 2 158.0713 1.02
159.0555 C9H7N2O+ 2 159.0553 1.55
160.0871 C9H10N3+ 2 160.0869 1.14
161.0349 C8H5N2O2+ 2 161.0346 1.91
161.0706 C9H9N2O+ 3 161.0709 -2.22
161.0821 C8H9N4+ 3 161.0822 -0.63
162.0554 C9H8NO2+ 2 162.055 2.56
163.0503 C8H7N2O2+ 2 163.0502 0.89
166.0626 C9H10O3+ 2 166.0624 0.67
169.0636 C10H7N3+ 3 169.0634 0.96
170.0714 C10H8N3+ 3 170.0713 0.71
171.0554 C10H7N2O+ 3 171.0553 0.39
171.0789 C10H9N3+ 4 171.0791 -0.89
172.0746 C9H8N4+ 3 172.0743 1.28
172.0871 C10H10N3+ 3 172.0869 0.82
173.0712 C10H9N2O+ 3 173.0709 1.3
173.0823 C9H9N4+ 3 173.0822 0.76
174.0661 C9H8N3O+ 2 174.0662 -0.25
175.0513 C9H7N2O2+ 2 175.0502 6.16
180.0655 C9H10NO3+ 2 180.0655 -0.34
181.0738 C9H11NO3+ 3 181.0733 2.46
182.0715 C11H8N3+ 3 182.0713 1
184.0871 C11H10N3+ 3 184.0869 0.7
185.082 C10H9N4+ 5 185.0822 -1
185.0958 C13H13O+ 2 185.0961 -1.84
186.0663 C10H8N3O+ 4 186.0662 0.53
186.0901 C10H10N4+ 5 186.09 0.58
187.0979 C10H11N4+ 3 187.0978 0.68
188.0818 C10H10N3O+ 4 188.0818 0
189.0661 C10H9N2O2+ 3 189.0659 1.18
192.0658 C10H10NO3+ 4 192.0655 1.57
193.061 C9H9N2O3+ 4 193.0608 1.44
194.0814 C10H12NO3+ 3 194.0812 1.29
196.087 C12H10N3+ 4 196.0869 0.2
197.0825 C11H9N4+ 4 197.0822 1.78
198.0664 C11H8N3O+ 4 198.0662 1.21
198.1027 C12H12N3+ 3 198.1026 0.47
199.0742 C11H9N3O+ 4 199.074 0.92
199.0979 C11H11N4+ 4 199.0978 0.21
200.071 C12H10NO2+ 4 200.0706 2.1
200.0819 C11H10N3O+ 4 200.0818 0.18
201.0535 C10H7N3O2+ 3 201.0533 1.31
201.0667 C11H9N2O2+ 3 201.0659 4.33
201.0773 C10H9N4O+ 4 201.0771 1.05
207.0766 C10H11N2O3+ 4 207.0764 0.65
208.0871 C13H10N3+ 4 208.0869 0.99
211.098 C12H11N4+ 4 211.0978 0.93
212.082 C12H10N3O+ 4 212.0818 0.9
213.0777 C11H9N4O+ 3 213.0771 2.73
214.0612 C11H8N3O2+ 3 214.0611 0.63
214.0855 C11H10N4O+ 3 214.0849 2.67
214.0976 C12H12N3O+ 3 214.0975 0.59
215.0695 C11H9N3O2+ 3 215.0689 2.86
215.0929 C11H11N4O+ 3 215.0927 0.63
216.0768 C11H10N3O2+ 3 216.0768 0.4
217.1085 C11H13N4O+ 3 217.1084 0.54
219.0765 C11H11N2O3+ 4 219.0764 0.29
221.0928 C11H13N2O3+ 3 221.0921 3.11
224.082 C13H10N3O+ 4 224.0818 0.89
226.0614 C12H8N3O2+ 3 226.0611 1.45
226.0854 C12H10N4O+ 4 226.0849 2.1
226.0976 C13H12N3O+ 3 226.0975 0.33
227.093 C12H11N4O+ 3 227.0927 1.11
227.129 C13H15N4+ 4 227.1291 -0.54
228.0772 C12H10N3O2+ 3 228.0768 2.02
228.1011 C12H12N4O+ 3 228.1006 2.27
229.1086 C12H13N4O+ 3 229.1084 0.95
234.0874 C11H12N3O3+ 4 234.0873 0.47
241.1086 C13H13N4O+ 3 241.1084 0.81
242.0924 C13H12N3O2+ 2 242.0924 -0.1
243.0878 C12H11N4O2+ 2 243.0877 0.5
244.0957 C12H12N4O2+ 2 244.0955 0.9
245.1038 C12H13N4O2+ 3 245.1033 2.23
253.1087 C14H13N4O+ 3 253.1084 1.26
254.0928 C14H12N3O2+ 3 254.0924 1.54
255.0877 C13H11N4O2+ 2 255.0877 0.37
255.1243 C14H15N4O+ 3 255.124 1
271.1186 C14H15N4O2+ 2 271.119 -1.31
272.1032 C14H14N3O3+ 4 272.103 0.69
301.1298 C15H17N4O3+ 4 301.1295 0.83
384.0456 C17H15BrN5O+ 3 384.0454 0.33
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
52.0183 3873.1 1
53.0023 3512.1 1
53.0259 2641.5 1
54.0339 94303.3 46
57.0335 36738.3 18
66.0338 374702.9 185
68.0495 529477.2 261
70.0651 7322.9 3
80.0496 4995.5 2
81.0448 11178.9 5
91.0542 7772.9 3
93.0448 11441 5
95.0604 2020270.4 999
96.0445 7527 3
96.0681 6230.4 3
107.0128 5831.8 2
107.0491 3467.9 1
108.0443 4071.6 2
108.0557 21165.3 10
110.0362 9946.6 4
110.0715 14412.5 7
118.0655 3218.1 1
119.0493 3563.7 1
119.0605 4608.7 2
120.0557 25580.7 12
124.0395 15924.4 7
125.047 4158.6 2
126.0663 23011.4 11
131.0605 2877.6 1
135.044 7973.6 3
135.0555 9994.3 4
136.0395 6985.9 3
137.0823 9529.1 4
138.0663 13494.6 6
143.0604 3903.5 1
145.0763 4752 2
146.0716 3640.7 1
147.0437 3289.2 1
147.0552 4468.3 2
149.0345 7215 3
149.0821 3545.3 1
155.0606 3373.7 1
158.0714 23480.1 11
159.0555 16611.9 8
160.0871 10799.2 5
161.0349 4412.2 2
161.0706 5220.2 2
161.0821 5267.5 2
162.0554 3629.3 1
163.0503 8053.6 3
166.0626 26240.9 12
169.0636 2769.3 1
170.0714 82407.7 40
171.0554 4635.7 2
171.0789 5568.6 2
172.0746 9773.5 4
172.0871 22830.4 11
173.0712 7302.4 3
173.0823 15850.6 7
174.0661 13795.3 6
175.0513 2843.1 1
180.0655 14009.2 6
181.0738 12332.4 6
182.0715 10291.8 5
184.0871 16578.3 8
185.082 5533.9 2
185.0958 2537.4 1
186.0663 75518.8 37
186.0901 10466.9 5
187.0979 422069.6 208
188.0818 25317.7 12
189.0661 5416.2 2
192.0658 4835.4 2
193.061 10714.6 5
194.0814 7875.4 3
196.087 42117.5 20
197.0825 7669.8 3
198.0664 39137.8 19
198.1027 24608.9 12
199.0742 11445.4 5
199.0979 49115.8 24
200.071 5284.5 2
200.0819 51462.2 25
201.0535 4709.1 2
201.0667 3243.1 1
201.0773 12565.9 6
207.0766 88964 43
208.0871 7272.1 3
211.098 8259.1 4
212.082 17289.7 8
213.0777 3563.3 1
214.0612 62131 30
214.0855 5939.4 2
214.0976 14754.9 7
215.0695 33988.4 16
215.0929 572081.6 282
216.0768 148227.8 73
217.1085 6155.5 3
219.0765 33140.7 16
221.0928 4930.1 2
224.082 43663.9 21
226.0614 32550.7 16
226.0854 5392.6 2
226.0976 15761.5 7
227.093 52698.5 26
227.129 19003.9 9
228.0772 15959.4 7
228.1011 4570.3 2
229.1086 10776.3 5
234.0874 4798 2
241.1086 21041.7 10
242.0924 14687.5 7
243.0878 138421.8 68
244.0957 15481.1 7
245.1038 21473.9 10
253.1087 20197.2 9
254.0928 11128 5
255.0877 6215.2 3
255.1243 8726.3 4
271.1186 6629.7 3
272.1032 19548.5 9
301.1298 360628.8 178
384.0456 6006.3 2
//
