ACCESSION: MSBNK-LCSB-LU035505
RECORD_TITLE: Bupirimate; 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 355
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 9038
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9035
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bupirimate
CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H24N4O3S
CH$EXACT_MASS: 316.1569
CH$SMILES: CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
CH$LINK: CAS
58694-46-5
CH$LINK: CHEBI
81952
CH$LINK: KEGG
C18776
CH$LINK: PUBCHEM
CID:38884
CH$LINK: INCHIKEY
DSKJPMWIHSOYEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35588
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.276 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24629322.9375
MS$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$SPLASH: splash10-05mk-7900000000-0714845077dfe8ed9aad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.27
55.0179 C3H3O+ 1 55.0178 0.33
55.0291 C2H3N2+ 1 55.0291 0.49
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 0.04
57.0447 C2H5N2+ 1 57.0447 -0.3
57.0572 C3H7N+ 1 57.0573 -2.62
57.0699 C4H9+ 1 57.0699 -0.13
58.0651 C3H8N+ 1 58.0651 0.14
65.0385 C5H5+ 1 65.0386 -0.65
67.0542 C5H7+ 1 67.0542 -0.65
68.0494 C4H6N+ 1 68.0495 -0.99
69.0083 C2HN2O+ 1 69.0083 -0.53
69.0335 C4H5O+ 1 69.0335 -0.39
69.0447 C3H5N2+ 1 69.0447 -0.76
69.0573 C4H7N+ 1 69.0573 -0.58
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.6
71.0603 C3H7N2+ 1 71.0604 -0.69
72.0441 C3H6NO+ 1 72.0444 -3.39
78.0337 C5H4N+ 1 78.0338 -1.65
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -1.21
81.0334 C5H5O+ 1 81.0335 -0.52
81.0447 C4H5N2+ 1 81.0447 0.01
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.22
82.0525 C4H6N2+ 1 82.0525 -0.57
82.0651 C5H8N+ 1 82.0651 -0.05
83.024 C3H3N2O+ 1 83.024 -0.14
83.0491 C5H7O+ 1 83.0491 -0.57
83.0603 C4H7N2+ 1 83.0604 -0.42
83.0729 C5H9N+ 1 83.073 -0.36
84.0443 C4H6NO+ 1 84.0444 -0.56
84.0556 C3H6N3+ 1 84.0556 -0.33
84.0808 C5H10N+ 1 84.0808 0.24
85.0761 C4H9N2+ 1 85.076 0.48
86.0349 C2H4N3O+ 1 86.0349 0.02
86.0713 C3H8N3+ 1 86.0713 -0.08
91.0541 C7H7+ 1 91.0542 -0.92
92.0495 C6H6N+ 2 92.0495 0.29
93.0449 C5H5N2+ 1 93.0447 1.66
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 2 94.0651 0.09
95.024 C4H3N2O+ 1 95.024 0.4
95.0493 C6H7O+ 1 95.0491 1.39
95.0604 C5H7N2+ 1 95.0604 0.23
95.0729 C6H9N+ 2 95.073 -0.84
95.0855 C7H11+ 1 95.0855 0.17
96.0444 C5H6NO+ 2 96.0444 -0.08
96.0808 C6H10N+ 2 96.0808 -0.25
97.0397 C4H5N2O+ 1 97.0396 0.53
97.0761 C5H9N2+ 1 97.076 0.76
98.06 C5H8NO+ 2 98.06 -0.01
103.0541 C8H7+ 2 103.0542 -1
104.9752 CHN2O2S+ 1 104.9753 -1.12
105.0449 C6H5N2+ 2 105.0447 1.33
105.0699 C8H9+ 2 105.0699 0.69
106.0652 C7H8N+ 2 106.0651 0.68
107.0604 C6H7N2+ 2 107.0604 0.03
107.073 C7H9N+ 2 107.073 0.21
108.0114 C2H6NO2S+ 2 108.0114 -0.08
109.0397 C5H5N2O+ 1 109.0396 0.81
109.0635 C5H7N3+ 2 109.0634 0.34
109.076 C6H9N2+ 2 109.076 -0.04
110.06 C6H8NO+ 2 110.06 -0.09
110.0713 C5H8N3+ 2 110.0713 0.09
110.0965 C7H12N+ 2 110.0964 0.32
111.0553 C5H7N2O+ 1 111.0553 -0.3
111.0791 C5H9N3+ 2 111.0791 -0.21
112.0505 C4H6N3O+ 2 112.0505 -0.1
112.1121 C7H14N+ 2 112.1121 0.25
114.0662 C4H8N3O+ 2 114.0662 0.44
120.0807 C8H10N+ 3 120.0808 -0.34
121.0646 C8H9O+ 3 121.0648 -1.64
121.0761 C7H9N2+ 2 121.076 0.92
122.0712 C6H8N3+ 3 122.0713 -0.22
122.0838 C7H10N2+ 2 122.0838 -0.06
122.0963 C8H12N+ 3 122.0964 -0.64
123.0553 C6H7N2O+ 1 123.0553 -0.26
123.0791 C6H9N3+ 3 123.0791 0
123.0917 C7H11N2+ 2 123.0917 -0.02
124.0507 C5H6N3O+ 2 124.0505 1.27
124.0632 C6H8N2O+ 1 124.0631 0.63
124.0757 C7H10NO+ 2 124.0757 -0.31
124.087 C6H10N3+ 3 124.0869 0.4
125.0584 C5H7N3O+ 2 125.0584 0.19
125.0711 C6H9N2O+ 1 125.0709 1.02
126.0219 C2H8NO3S+ 3 126.0219 -0.11
126.0661 C5H8N3O+ 2 126.0662 -0.45
126.1276 C8H16N+ 3 126.1277 -0.86
128.0706 C6H10NO2+ 2 128.0706 -0.13
133.0761 C8H9N2+ 3 133.076 0.32
135.079 C7H9N3+ 3 135.0791 -0.41
135.0916 C8H11N2+ 3 135.0917 -0.88
136.0869 C7H10N3+ 3 136.0869 -0.16
136.9904 C4HN4S+ 2 136.9916 -9.14
137.0584 C6H7N3O+ 2 137.0584 0.6
137.0949 C7H11N3+ 3 137.0947 0.76
137.1073 C8H13N2+ 3 137.1073 0.07
138.0662 C6H8N3O+ 2 138.0662 0.17
138.0915 C8H12NO+ 4 138.0913 1.24
138.1026 C7H12N3+ 3 138.1026 0.55
139.074 C6H9N3O+ 2 139.074 0.19
139.1231 C8H15N2+ 3 139.123 0.77
140.107 C8H14NO+ 4 140.107 -0.05
148.0867 C8H10N3+ 3 148.0869 -1.49
149.0709 C8H9N2O+ 2 149.0709 -0.19
149.1075 C9H13N2+ 3 149.1073 1.39
150.1026 C8H12N3+ 3 150.1026 0.2
151.0741 C7H9N3O+ 2 151.074 0.67
151.0979 C7H11N4+ 3 151.0978 0.84
151.1103 C8H13N3+ 3 151.1104 -0.7
151.1227 C9H15N2+ 3 151.123 -1.72
152.0818 C7H10N3O+ 2 152.0818 -0.42
152.1184 C8H14N3+ 3 152.1182 1.23
153.0896 C7H11N3O+ 2 153.0897 -0.29
154.0975 C7H12N3O+ 2 154.0975 0.32
156.0528 C6H8N2O3+ 1 156.0529 -0.92
162.1024 C9H12N3+ 3 162.1026 -1.03
164.0819 C8H10N3O+ 2 164.0818 0.28
164.1182 C9H14N3+ 3 164.1182 -0.05
165.09 C8H11N3O+ 2 165.0897 1.78
165.1021 C9H13N2O+ 2 165.1022 -0.55
165.1259 C9H15N3+ 3 165.126 -0.68
166.0975 C8H12N3O+ 2 166.0975 -0.05
167.1052 C8H13N3O+ 2 167.1053 -0.4
168.1128 C8H14N3O+ 2 168.1131 -2.28
177.1023 C10H13N2O+ 2 177.1022 0.37
179.1291 C9H15N4+ 3 179.1291 0.13
180.1131 C9H14N3O+ 2 180.1131 -0.16
180.1495 C10H18N3+ 4 180.1495 -0.04
181.121 C9H15N3O+ 2 181.121 0.2
182.1289 C9H16N3O+ 2 182.1288 0.38
191.1178 C11H15N2O+ 2 191.1179 -0.27
192.1498 C11H18N3+ 3 192.1495 1.23
193.1336 C11H17N2O+ 2 193.1335 0.17
194.1288 C10H16N3O+ 2 194.1288 0.06
196.1443 C10H18N3O+ 2 196.1444 -0.83
198.1003 C9H14N2O3+ 3 198.0999 2.08
208.1445 C11H18N3O+ 2 208.1444 0.24
209.176 C11H21N4+ 3 209.1761 -0.2
210.1601 C11H20N3O+ 2 210.1601 -0.07
224.1757 C12H22N3O+ 1 224.1757 -0.36
237.207 C13H25N4+ 1 237.2074 -1.49
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
53.0022 5977.7 3
53.0386 65334.1 41
54.0338 24004.7 15
55.0179 274340.7 175
55.0291 16663.5 10
55.0542 191261.3 122
56.0495 41050.1 26
57.0447 36561 23
57.0572 4997.1 3
57.0699 6410.4 4
58.0651 18397 11
65.0385 18902.7 12
67.0542 170723.5 108
68.0494 114067.2 72
69.0083 388748.7 248
69.0335 33406.6 21
69.0447 110263 70
69.0573 62225.7 39
69.0698 40940.2 26
70.0651 448274.8 286
71.0603 446113.3 284
72.0441 6127.9 3
78.0337 5700.7 3
79.0542 78638 50
80.0494 59610.2 38
81.0334 18908 12
81.0447 93929 59
81.0573 45556.5 29
81.0699 100831.2 64
82.0525 14413.8 9
82.0651 114037.7 72
83.024 14044.2 8
83.0491 11840.7 7
83.0603 22018.3 14
83.0729 39442 25
84.0443 38616.1 24
84.0556 6734.7 4
84.0808 81542.2 52
85.0761 47094.9 30
86.0349 6685.3 4
86.0713 124244.2 79
91.0541 49293.5 31
92.0495 16843.6 10
93.0449 6147.6 3
93.0699 99030.4 63
94.0651 60822 38
95.024 18786.1 11
95.0493 23931.5 15
95.0604 202786.9 129
95.0729 29068 18
95.0855 140608.1 89
96.0444 1315727.4 839
96.0808 78145.8 49
97.0397 197675.5 126
97.0761 30240 19
98.06 1224122.5 781
103.0541 12848.6 8
104.9752 11540.4 7
105.0449 8005.9 5
105.0699 17225.6 10
106.0652 10810.6 6
107.0604 14781.7 9
107.073 116428.5 74
108.0114 1565301.9 999
109.0397 7641.5 4
109.0635 90632.8 57
109.076 128084.3 81
110.06 129143.3 82
110.0713 125102.9 79
110.0965 77522.7 49
111.0553 12104.7 7
111.0791 61045.1 38
112.0505 44776 28
112.1121 24545.7 15
114.0662 16446.2 10
120.0807 57551.6 36
121.0646 9762.3 6
121.0761 55264.3 35
122.0712 243273.6 155
122.0838 28312.9 18
122.0963 44992.1 28
123.0553 75852 48
123.0791 45220.5 28
123.0917 37462.1 23
124.0507 8551.7 5
124.0632 42317.7 27
124.0757 66007.2 42
124.087 36854.9 23
125.0584 11842.4 7
125.0711 7193.1 4
126.0219 7115.7 4
126.0661 10561.4 6
126.1276 15144.8 9
128.0706 41000.2 26
133.0761 7847.8 5
135.079 15934.9 10
135.0916 10321.5 6
136.0869 140124.1 89
136.9904 6054.1 3
137.0584 52193.7 33
137.0949 68899 43
137.1073 11299.2 7
138.0662 410776 262
138.0915 31577.5 20
138.1026 76213.5 48
139.074 246451.3 157
139.1231 22515.3 14
140.107 979995.3 625
148.0867 29225.8 18
149.0709 43634 27
149.1075 5284.4 3
150.1026 418306.5 266
151.0741 25027.1 15
151.0979 11291.1 7
151.1103 40722.4 25
151.1227 10271.4 6
152.0818 147880.1 94
152.1184 11855.8 7
153.0896 8775.4 5
154.0975 7733.7 4
156.0528 34549.7 22
162.1024 6854.4 4
164.0819 190321 121
164.1182 14368.3 9
165.09 195703.9 124
165.1021 308646 196
165.1259 17213.1 10
166.0975 1116837.2 712
167.1052 91756 58
168.1128 4721 3
177.1023 16778.9 10
179.1291 89900.9 57
180.1131 46739.1 29
180.1495 15554 9
181.121 12289.6 7
182.1289 165665.6 105
191.1178 5247.4 3
192.1498 23103.2 14
193.1336 118779.3 75
194.1288 173328.6 110
196.1443 8955.4 5
198.1003 6281.4 4
208.1445 39939.3 25
209.176 7599.7 4
210.1601 251392.2 160
224.1757 8946.1 5
237.207 23590.7 15
//
