ACCESSION: MSBNK-LCSB-LU060505
RECORD_TITLE: PharmaGSID_48519; 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 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 8517
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8514
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.353 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 4843551.9375
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: splash10-014j-9510000000-f36ea5a10f700d640e43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.23
53.0261 C3H3N+ 1 53.026 1.93
53.0388 C4H5+ 1 53.0386 3.74
54.0339 C3H4N+ 1 54.0338 0.91
55.018 C3H3O+ 1 55.0178 1.98
57.0335 C3H5O+ 1 57.0335 1.02
65.0387 C5H5+ 1 65.0386 1.62
66.0338 C4H4N+ 1 66.0338 0.31
67.0417 C4H5N+ 1 67.0417 0.02
68.0495 C4H6N+ 1 68.0495 0.2
70.0652 C4H8N+ 1 70.0651 0.67
78.0338 C5H4N+ 1 78.0338 -0.72
79.0178 C5H3O+ 1 79.0178 -0.29
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 0.08
81.0335 C5H5O+ 1 81.0335 0.5
81.0448 C4H5N2+ 1 81.0447 0.94
81.0573 C5H7N+ 1 81.0573 0.34
91.0543 C7H7+ 1 91.0542 0.85
93.0448 C5H5N2+ 1 93.0447 0.86
94.0415 C6H6O+ 1 94.0413 1.95
95.0604 C5H7N2+ 1 95.0604 0.63
96.0445 C5H6NO+ 2 96.0444 0.8
96.0683 C5H8N2+ 1 96.0682 0.58
104.0496 C7H6N+ 1 104.0495 1.01
105.0448 C6H5N2+ 1 105.0447 0.92
106.0652 C7H8N+ 1 106.0651 0.78
107.0128 C6H3O2+ 2 107.0128 0.08
107.0492 C7H7O+ 2 107.0491 0.15
107.0604 C6H7N2+ 1 107.0604 0.47
108.0445 C6H6NO+ 2 108.0444 1.19
108.0557 C5H6N3+ 2 108.0556 0.67
109.0284 C6H5O2+ 2 109.0284 0.22
110.0364 C6H6O2+ 2 110.0362 1.09
110.0713 C5H8N3+ 2 110.0713 0.32
116.0496 C8H6N+ 1 116.0495 1.36
117.0572 C8H7N+ 1 117.0573 -0.64
118.0415 C8H6O+ 2 118.0413 1.65
118.0651 C8H8N+ 1 118.0651 0.18
119.049 C8H7O+ 2 119.0491 -1.09
119.0605 C7H7N2+ 1 119.0604 0.94
120.0557 C6H6N3+ 2 120.0556 0.8
121.0284 C7H5O2+ 2 121.0284 -0.24
121.0396 C6H5N2O+ 2 121.0396 -0.07
122.0597 C7H8NO+ 2 122.06 -2.62
124.0395 C6H6NO2+ 2 124.0393 1.24
125.0472 C6H7NO2+ 2 125.0471 0.23
126.0663 C5H8N3O+ 2 126.0662 1.2
131.0605 C8H7N2+ 1 131.0604 0.87
132.0445 C8H6NO+ 2 132.0444 0.58
132.0556 C7H6N3+ 2 132.0556 -0.02
132.0682 C8H8N2+ 1 132.0682 -0.27
133.0398 C7H5N2O+ 2 133.0396 0.97
133.0632 C7H7N3+ 2 133.0634 -2.06
133.076 C8H9N2+ 1 133.076 -0.02
134.06 C8H8NO+ 2 134.06 -0.29
134.0711 C7H8N3+ 2 134.0713 -1
135.0314 C7H5NO2+ 2 135.0315 -0.77
135.0441 C8H7O2+ 2 135.0441 0.11
135.0553 C7H7N2O+ 2 135.0553 0.09
136.0393 C7H6NO2+ 2 136.0393 0.27
137.0824 C6H9N4+ 3 137.0822 1.89
138.0663 C6H8N3O+ 2 138.0662 0.94
142.0532 C9H6N2+ 1 142.0525 4.76
143.0605 C9H7N2+ 1 143.0604 0.8
144.0444 C9H6NO+ 2 144.0444 0.32
144.0559 C8H6N3+ 2 144.0556 1.58
145.076 C9H9N2+ 1 145.076 -0.43
146.0604 C9H8NO+ 2 146.06 2.13
146.0713 C8H8N3+ 2 146.0713 0.44
146.0835 C9H10N2+ 1 146.0838 -2.71
147.044 C9H7O2+ 2 147.0441 -0.21
147.0554 C8H7N2O+ 2 147.0553 0.91
147.0794 C8H9N3+ 2 147.0791 1.91
149.0348 C7H5N2O2+ 2 149.0346 1.71
149.0823 C7H9N4+ 3 149.0822 1.12
150.0426 C7H6N2O2+ 2 150.0424 1.62
150.0548 C8H8NO2+ 2 150.055 -1.35
151.0502 C7H7N2O2+ 2 151.0502 -0.09
153.0527 C6H7N3O2+ 2 153.0533 -3.62
155.0606 C10H7N2+ 2 155.0604 1.64
157.0634 C9H7N3+ 2 157.0634 -0.16
157.0759 C10H9N2+ 1 157.076 -0.57
158.0714 C9H8N3+ 2 158.0713 0.83
159.0551 C9H7N2O+ 2 159.0553 -1.04
159.0789 C9H9N3+ 2 159.0791 -1.27
160.0394 C9H6NO2+ 2 160.0393 0.64
160.087 C9H10N3+ 2 160.0869 0.38
161.0347 C8H5N2O2+ 2 161.0346 0.96
161.0708 C9H9N2O+ 2 161.0709 -1.08
161.0823 C8H9N4+ 3 161.0822 0.6
162.055 C9H8NO2+ 2 162.055 0.39
163.0503 C8H7N2O2+ 2 163.0502 0.52
166.0628 C9H10O3+ 3 166.0624 2.33
169.0636 C10H7N3+ 3 169.0634 1.14
169.076 C11H9N2+ 2 169.076 0.04
170.0714 C10H8N3+ 3 170.0713 0.62
171.0551 C10H7N2O+ 3 171.0553 -1.03
171.0666 C9H7N4+ 3 171.0665 0.2
171.0794 C10H9N3+ 3 171.0791 1.7
172.0643 BrH19N3O2+ 3 172.0655 -7.34
172.0661 BrH19N3O2+ 2 172.0655 3.57
172.0747 C9H8N4+ 3 172.0743 1.9
172.0869 C10H10N3+ 3 172.0869 -0.25
173.0709 C10H9N2O+ 3 173.0709 -0.2
173.0824 C9H9N4+ 3 173.0822 1.11
174.0664 C9H8N3O+ 2 174.0662 1.15
175.0502 C9H7N2O2+ 2 175.0502 0.06
180.0654 C9H10NO3+ 2 180.0655 -0.68
181.0639 C11H7N3+ 3 181.0634 2.68
181.0739 C9H11NO3+ 3 181.0733 3.14
182.071 C11H8N3+ 4 182.0713 -1.68
183.0653 C9H11O4+ 4 183.0652 0.75
183.079 C11H9N3+ 4 183.0791 -0.32
184.0871 C11H10N3+ 3 184.0869 1.03
185.0579 C10H7N3O+ 3 185.0584 -2.7
185.0823 C10H9N4+ 5 185.0822 0.48
186.0663 C10H8N3O+ 3 186.0662 0.86
186.0901 C10H10N4+ 4 186.09 0.74
187.098 C10H11N4+ 3 187.0978 0.76
188.0818 C10H10N3O+ 4 188.0818 -0.09
193.0607 C9H9N2O3+ 4 193.0608 -0.14
195.0794 C12H9N3+ 3 195.0791 1.5
196.0872 C12H10N3+ 4 196.0869 1.29
197.0819 C11H9N4+ 5 197.0822 -1.39
197.094 C12H11N3+ 3 197.0947 -3.65
198.0663 C11H8N3O+ 4 198.0662 0.75
198.0906 C11H10N4+ 4 198.09 3.26
198.1027 C12H12N3+ 3 198.1026 0.86
199.074 C11H9N3O+ 4 199.074 -0.23
199.098 C11H11N4+ 4 199.0978 0.67
200.0711 C12H10NO2+ 4 200.0706 2.25
200.082 C11H10N3O+ 4 200.0818 0.79
201.0534 C10H7N3O2+ 3 201.0533 0.78
201.0773 C10H9N4O+ 4 201.0771 1.13
207.0765 C10H11N2O3+ 4 207.0764 0.43
211.0984 C12H11N4+ 3 211.0978 2.52
212.0818 C12H10N3O+ 4 212.0818 -0.1
213.0769 C11H9N4O+ 4 213.0771 -0.85
213.1135 C12H13N4+ 4 213.1135 0.04
214.0613 C11H8N3O2+ 3 214.0611 0.7
214.0853 C11H10N4O+ 4 214.0849 1.68
214.0971 C12H12N3O+ 3 214.0975 -1.62
215.069 C11H9N3O2+ 3 215.0689 0.23
215.0929 C11H11N4O+ 3 215.0927 0.7
216.0769 C11H10N3O2+ 3 216.0768 0.68
219.0767 C11H11N2O3+ 4 219.0764 1.06
224.0822 C13H10N3O+ 4 224.0818 1.44
226.0612 C12H8N3O2+ 3 226.0611 0.23
226.0852 C12H10N4O+ 4 226.0849 1.36
226.0972 C13H12N3O+ 3 226.0975 -1.09
227.0928 C12H11N4O+ 3 227.0927 0.37
228.0769 C12H10N3O2+ 3 228.0768 0.75
228.1006 C12H12N4O+ 3 228.1006 0.26
234.0878 C11H12N3O3+ 5 234.0873 2.23
241.1086 C13H13N4O+ 3 241.1084 1
242.0929 C13H12N3O2+ 3 242.0924 2.24
243.088 C12H11N4O2+ 2 243.0877 1.45
244.0953 C12H12N4O2+ 2 244.0955 -0.79
245.1038 C12H13N4O2+ 3 245.1033 1.98
253.1086 C14H13N4O+ 3 253.1084 0.9
254.0929 C14H12N3O2+ 3 254.0924 1.96
301.1296 C15H17N4O3+ 4 301.1295 0.43
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
52.0182 6998.5 6
53.0022 10151.8 8
53.0261 2665.4 2
53.0388 4191.7 3
54.0339 185305.7 160
55.018 3494 3
57.0335 53477.2 46
65.0387 8108 7
66.0338 698364.9 603
67.0417 12998.3 11
68.0495 771207.1 666
70.0652 7822.6 6
78.0338 6987.4 6
79.0178 10585.5 9
79.0542 7032 6
80.0495 22551.8 19
81.0335 10593.1 9
81.0448 25674.5 22
81.0573 6063.2 5
91.0543 19478.3 16
93.0448 33746.4 29
94.0415 2619.3 2
95.0604 1155376.9 999
96.0445 28235.7 24
96.0683 6621.1 5
104.0496 8170 7
105.0448 9646.7 8
106.0652 10494.7 9
107.0128 32738.4 28
107.0492 4757.1 4
107.0604 11015.6 9
108.0445 7728.7 6
108.0557 38745.4 33
109.0284 4989.9 4
110.0364 35479.6 30
110.0713 10995.3 9
116.0496 9782.3 8
117.0572 4005.6 3
118.0415 3209.3 2
118.0651 5587.7 4
119.049 2931.6 2
119.0605 13056.6 11
120.0557 71905.8 62
121.0284 3699.6 3
121.0396 13464.5 11
122.0597 2663.3 2
124.0395 26012.3 22
125.0472 6060.9 5
126.0663 15298.5 13
131.0605 15293 13
132.0445 5877.4 5
132.0556 3183.3 2
132.0682 3729 3
133.0398 3143 2
133.0632 3173.7 2
133.076 7323.4 6
134.06 9996.7 8
134.0711 3360.4 2
135.0314 3592.5 3
135.0441 28745.8 24
135.0553 8743.4 7
136.0393 11766.1 10
137.0824 5830.2 5
138.0663 33811 29
142.0532 2978.9 2
143.0605 18861 16
144.0444 4461.2 3
144.0559 3408.5 2
145.076 12135.4 10
146.0604 3019.6 2
146.0713 10754.3 9
146.0835 2390.1 2
147.044 3097.2 2
147.0554 6834.7 5
147.0794 3868.7 3
149.0348 6741.9 5
149.0823 8732.8 7
150.0426 6673 5
150.0548 3656 3
151.0502 2958.1 2
153.0527 3528.1 3
155.0606 19340.4 16
157.0634 7218.3 6
157.0759 6012.6 5
158.0714 69661.6 60
159.0551 12883 11
159.0789 6028.1 5
160.0394 3833.8 3
160.087 34696.7 30
161.0347 7364 6
161.0708 5841.4 5
161.0823 5706.7 4
162.055 6932.2 5
163.0503 7558.8 6
166.0628 20781.4 17
169.0636 18048.3 15
169.076 6135.7 5
170.0714 147536.1 127
171.0551 7604 6
171.0666 8205.2 7
171.0794 15277.9 13
172.0643 2121.5 1
172.0661 2669.8 2
172.0747 24871.5 21
172.0869 24310.1 21
173.0709 7260.5 6
173.0824 19946.8 17
174.0664 13528.6 11
175.0502 9674.1 8
180.0654 3588.9 3
181.0639 3564.7 3
181.0739 3146 2
182.071 14777.1 12
183.0653 6086.2 5
183.079 8592.2 7
184.0871 19879.7 17
185.0579 6199 5
185.0823 18697.1 16
186.0663 109384 94
186.0901 12588.1 10
187.098 458567.7 396
188.0818 29230.7 25
193.0607 26332.3 22
195.0794 6985.8 6
196.0872 46673.3 40
197.0819 11578.8 10
197.094 3124.7 2
198.0663 41380.8 35
198.0906 5940.1 5
198.1027 13773.7 11
199.074 10137.9 8
199.098 30317 26
200.0711 4475 3
200.082 23975.3 20
201.0534 7050.8 6
201.0773 8708.9 7
207.0765 42773.3 36
211.0984 10955.9 9
212.0818 7822.4 6
213.0769 3854.4 3
213.1135 6984.1 6
214.0613 31932.2 27
214.0853 5082.8 4
214.0971 5995.5 5
215.069 25554.3 22
215.0929 194528.9 168
216.0769 72645.4 62
219.0767 15603 13
224.0822 23537.5 20
226.0612 16246.5 14
226.0852 4099.2 3
226.0972 7561 6
227.0928 27036.7 23
228.0769 8534.4 7
228.1006 3454.8 2
234.0878 4837.7 4
241.1086 8645.8 7
242.0929 4276.3 3
243.088 31122.7 26
244.0953 4065.5 3
245.1038 5056.9 4
253.1086 4359 3
254.0929 3044.8 2
301.1296 9794.3 8
//
