ACCESSION: MSBNK-LCSB-LU060506
RECORD_TITLE: PharmaGSID_48519; LC-ESI-QFT; MS2; CE: 90; 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 8485
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8483
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3272587.75
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: splash10-014i-9500000000-66c7244c03655c9d8b73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.08
53.0022 C3HO+ 1 53.0022 0.16
53.0261 C3H3N+ 1 53.026 1.78
53.0386 C4H5+ 1 53.0386 0.22
54.0339 C3H4N+ 1 54.0338 0.49
55.0178 C3H3O+ 1 55.0178 -0.17
57.0335 C3H5O+ 1 57.0335 0.08
65.0386 C5H5+ 1 65.0386 -0.26
66.0338 C4H4N+ 1 66.0338 -0.27
67.0416 C4H5N+ 1 67.0417 -0.21
68.0495 C4H6N+ 1 68.0495 -0.36
78.0338 C5H4N+ 1 78.0338 -0.13
79.0178 C5H3O+ 1 79.0178 -0.1
79.0541 C6H7+ 1 79.0542 -1.46
80.0495 C5H6N+ 1 80.0495 0.08
81.0335 C5H5O+ 1 81.0335 0.03
81.0448 C4H5N2+ 1 81.0447 0.56
81.0574 C5H7N+ 1 81.0573 1
91.0543 C7H7+ 1 91.0542 0.44
93.0448 C5H5N2+ 1 93.0447 0.61
94.0412 C6H6O+ 2 94.0413 -0.72
95.0604 C5H7N2+ 1 95.0604 0.15
96.0444 C5H6NO+ 2 96.0444 0.16
96.0684 C5H8N2+ 1 96.0682 2.4
104.0494 C7H6N+ 1 104.0495 -1.12
105.0447 C6H5N2+ 1 105.0447 0.12
106.0651 C7H8N+ 1 106.0651 0.13
107.0128 C6H3O2+ 2 107.0128 0.22
107.0491 C7H7O+ 2 107.0491 0
107.0605 C6H7N2+ 1 107.0604 0.83
108.0444 C6H6NO+ 2 108.0444 0.42
108.0556 C5H6N3+ 2 108.0556 0.11
109.0284 C6H5O2+ 2 109.0284 -0.34
110.0362 C6H6O2+ 2 110.0362 -0.16
110.0714 C5H8N3+ 2 110.0713 0.73
116.0494 C8H6N+ 1 116.0495 -0.48
117.0571 C8H7N+ 1 117.0573 -2.01
118.0412 C8H6O+ 2 118.0413 -1.33
118.0651 C8H8N+ 1 118.0651 -0.02
119.0606 C7H7N2+ 1 119.0604 1.52
120.0556 C6H6N3+ 2 120.0556 0.16
121.0285 C7H5O2+ 2 121.0284 1.15
121.0396 C6H5N2O+ 2 121.0396 -0.64
122.06 C7H8NO+ 2 122.06 -0.62
124.0393 C6H6NO2+ 2 124.0393 0.2
125.0472 C6H7NO2+ 2 125.0471 0.29
126.0661 C5H8N3O+ 2 126.0662 -0.32
131.0605 C8H7N2+ 1 131.0604 0.64
132.0444 C8H6NO+ 2 132.0444 0.35
132.0558 C7H6N3+ 2 132.0556 1.49
132.0681 C8H8N2+ 1 132.0682 -1.08
133.0397 C7H5N2O+ 2 133.0396 0.28
133.0632 C7H7N3+ 2 133.0634 -2.17
133.0759 C8H9N2+ 1 133.076 -0.7
134.0599 C8H8NO+ 2 134.06 -0.75
134.071 C7H8N3+ 2 134.0713 -1.68
135.0314 C7H5NO2+ 2 135.0315 -0.54
135.044 C8H7O2+ 2 135.0441 -0.34
135.0555 C7H7N2O+ 2 135.0553 1.33
136.0394 C7H6NO2+ 2 136.0393 0.71
137.0821 C6H9N4+ 3 137.0822 -0.56
138.0663 C6H8N3O+ 2 138.0662 0.5
142.0526 C9H6N2+ 1 142.0525 0.68
143.0602 C9H7N2+ 1 143.0604 -0.91
144.0443 C9H6NO+ 2 144.0444 -0.63
144.0555 C8H6N3+ 2 144.0556 -1.07
145.0761 C9H9N2+ 1 145.076 0.3
146.06 C9H8NO+ 2 146.06 0.04
146.0711 C8H8N3+ 2 146.0713 -0.92
146.0838 C9H10N2+ 1 146.0838 -0.1
147.044 C9H7O2+ 2 147.0441 -0.31
147.0551 C8H7N2O+ 2 147.0553 -1.16
147.0792 C8H9N3+ 2 147.0791 0.87
149.0348 C7H5N2O2+ 2 149.0346 1.71
149.082 C7H9N4+ 3 149.0822 -0.92
150.0423 C7H6N2O2+ 2 150.0424 -0.52
150.0549 C8H8NO2+ 2 150.055 -0.33
151.0502 C7H7N2O2+ 2 151.0502 0.11
153.0535 C6H7N3O2+ 2 153.0533 1.27
155.0604 C10H7N2+ 1 155.0604 0.27
157.0637 C9H7N3+ 2 157.0634 1.68
157.0758 C10H9N2+ 1 157.076 -1.25
158.0714 C9H8N3+ 2 158.0713 0.54
159.0551 C9H7N2O+ 2 159.0553 -0.94
159.0789 C9H9N3+ 2 159.0791 -1.27
160.0398 C9H6NO2+ 2 160.0393 2.84
160.0869 C9H10N3+ 2 160.0869 0
161.0343 C8H5N2O2+ 2 161.0346 -1.69
161.0706 C9H9N2O+ 3 161.0709 -2.12
161.0821 C8H9N4+ 3 161.0822 -0.25
162.055 C9H8NO2+ 2 162.055 0.3
166.0622 C9H10O3+ 2 166.0624 -1.35
169.0636 C10H7N3+ 3 169.0634 0.69
169.0761 C11H9N2+ 2 169.076 0.22
170.0713 C10H8N3+ 3 170.0713 0.08
171.0557 C10H7N2O+ 3 171.0553 2.36
171.0663 C9H7N4+ 4 171.0665 -1.32
171.0791 C10H9N3+ 3 171.0791 0.27
172.0744 C9H8N4+ 3 172.0743 0.21
172.0869 C10H10N3+ 3 172.0869 0.02
173.0711 C10H9N2O+ 3 173.0709 1.04
173.0822 C9H9N4+ 3 173.0822 -0.04
174.0662 C9H8N3O+ 2 174.0662 -0.07
175.0503 C9H7N2O2+ 2 175.0502 0.5
181.0632 C11H7N3+ 4 181.0634 -1.62
182.0712 C11H8N3+ 4 182.0713 -0.25
183.0657 C9H11O4+ 4 183.0652 2.84
183.0792 C11H9N3+ 3 183.0791 0.77
184.0869 C11H10N3+ 4 184.0869 -0.3
185.0584 C10H7N3O+ 4 185.0584 0.35
185.0821 C10H9N4+ 5 185.0822 -0.43
185.0955 C13H13O+ 2 185.0961 -3.33
186.0662 C10H8N3O+ 4 186.0662 0.28
186.0898 C10H10N4+ 5 186.09 -0.81
187.0979 C10H11N4+ 4 187.0978 0.27
188.0817 C10H10N3O+ 4 188.0818 -0.73
193.0608 C9H9N2O3+ 4 193.0608 -0.06
195.079 C12H9N3+ 4 195.0791 -0.37
196.0869 C12H10N3+ 4 196.0869 -0.35
197.082 C11H9N4+ 5 197.0822 -0.93
197.0947 C12H11N3+ 3 197.0947 -0.4
198.0663 C11H8N3O+ 4 198.0662 0.75
198.0897 C11H10N4+ 5 198.09 -1.28
198.1025 C12H12N3+ 3 198.1026 -0.3
199.074 C11H9N3O+ 4 199.074 -0.15
199.098 C11H11N4+ 4 199.0978 0.9
200.0818 C11H10N3O+ 4 200.0818 -0.2
201.0531 C10H7N3O2+ 3 201.0533 -0.81
201.0767 C10H9N4O+ 4 201.0771 -2.13
207.0763 C10H11N2O3+ 4 207.0764 -0.75
208.086 C13H10N3+ 4 208.0869 -4.51
211.098 C12H11N4+ 4 211.0978 0.78
214.0609 C11H8N3O2+ 3 214.0611 -0.72
215.0687 C11H9N3O2+ 3 215.0689 -0.9
215.0928 C11H11N4O+ 3 215.0927 0.06
216.0771 C11H10N3O2+ 3 216.0768 1.81
219.0765 C11H11N2O3+ 4 219.0764 0.29
224.0815 C13H10N3O+ 4 224.0818 -1.49
226.061 C12H8N3O2+ 3 226.0611 -0.58
227.0927 C12H11N4O+ 3 227.0927 -0.24
243.0875 C12H11N4O2+ 2 243.0877 -0.81
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
52.0182 13500 16
53.0022 13117.9 16
53.0261 4679.5 5
53.0386 8815.3 10
54.0339 226505.4 281
55.0178 5137.6 6
57.0335 37282.9 46
65.0386 19926.8 24
66.0338 804152.2 999
67.0416 21606.9 26
68.0495 692633.4 860
78.0338 16843.1 20
79.0178 21539.4 26
79.0541 12428.1 15
80.0495 31421.8 39
81.0335 21745.5 27
81.0448 44672.5 55
81.0574 7897.4 9
91.0543 29755.1 36
93.0448 56626.9 70
94.0412 2931.4 3
95.0604 419936.3 521
96.0444 45836 56
96.0684 3581.2 4
104.0494 17655.7 21
105.0447 22631.3 28
106.0651 13568 16
107.0128 46056.8 57
107.0491 8600.2 10
107.0605 12231.1 15
108.0444 9838.2 12
108.0556 37079.9 46
109.0284 4572.5 5
110.0362 33426 41
110.0714 4725.3 5
116.0494 12590.1 15
117.0571 3648.9 4
118.0412 4141.6 5
118.0651 6738.8 8
119.0606 19622.4 24
120.0556 68701.9 85
121.0285 6329.7 7
121.0396 11947.6 14
122.06 2958 3
124.0393 28986.5 36
125.0472 6775.6 8
126.0661 8914.8 11
131.0605 29852.6 37
132.0444 5027.4 6
132.0558 4851.3 6
132.0681 4259.8 5
133.0397 4047 5
133.0632 3723 4
133.0759 10034.2 12
134.0599 10881 13
134.071 3090.9 3
135.0314 5473.2 6
135.044 37363.3 46
135.0555 5048.3 6
136.0394 8016.2 9
137.0821 7237.3 8
138.0663 31141.9 38
142.0526 8518.6 10
143.0602 24682 30
144.0443 3116 3
144.0555 5827.1 7
145.0761 11856.4 14
146.06 4240.8 5
146.0711 11197.4 13
146.0838 3413.5 4
147.044 3741.3 4
147.0551 7399.4 9
147.0792 3445.5 4
149.0348 3217.1 3
149.082 4897.7 6
150.0423 5368.2 6
150.0549 3614.8 4
151.0502 4005.4 4
153.0535 4854.2 6
155.0604 18016.7 22
157.0637 16679 20
157.0758 3295 4
158.0714 70629.4 87
159.0551 6256.9 7
159.0789 12866.5 15
160.0398 3162.4 3
160.0869 35474.8 44
161.0343 3348.8 4
161.0706 2959.7 3
161.0821 5980.7 7
162.055 4325.3 5
166.0622 5868.1 7
169.0636 32056 39
169.0761 9057.7 11
170.0713 87100.7 108
171.0557 11563.9 14
171.0663 15013.8 18
171.0791 15148.2 18
172.0744 23724.4 29
172.0869 9321.6 11
173.0711 6649.9 8
173.0822 9676.4 12
174.0662 8847.3 10
175.0503 3691.6 4
181.0632 5768.6 7
182.0712 12085.8 15
183.0657 4105 5
183.0792 5589.7 6
184.0869 10862.6 13
185.0584 6486.6 8
185.0821 38540.9 47
185.0955 2630.1 3
186.0662 63663.8 79
186.0898 13371.7 16
187.0979 213847.5 265
188.0817 8522.7 10
193.0608 9655 11
195.079 8310 10
196.0869 26930.4 33
197.082 4098.5 5
197.0947 2708.9 3
198.0663 22687.8 28
198.0897 6146.9 7
198.1025 2448 3
199.074 5597.4 6
199.098 13723.6 17
200.0818 7133.8 8
201.0531 9347.3 11
201.0767 2795.6 3
207.0763 8760.8 10
208.086 2823 3
211.098 9383.9 11
214.0609 10434.4 12
215.0687 5362.7 6
215.0928 31762.2 39
216.0771 13966.6 17
219.0765 4291.1 5
224.0815 4758.4 5
226.061 6393 7
227.0927 8763.7 10
243.0875 6739.7 8
//
