ACCESSION: MSBNK-LCSB-LU035504
RECORD_TITLE: Bupirimate; 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 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 9062
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9060
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.276 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24865829.1875
MS$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$SPLASH: splash10-0aor-2910000000-edadec282c4c7877d664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.11
54.0338 C3H4N+ 1 54.0338 -0.06
55.0179 C3H3O+ 1 55.0178 0.33
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.85
57.0447 C2H5N2+ 1 57.0447 -0.43
58.0652 C3H8N+ 1 58.0651 1.78
65.0385 C5H5+ 1 65.0386 -0.77
67.0542 C5H7+ 1 67.0542 -0.3
68.0495 C4H6N+ 1 68.0495 0.13
69.0083 C2HN2O+ 1 69.0083 -0.53
69.0447 C3H5N2+ 1 69.0447 -0.32
69.0574 C4H7N+ 1 69.0573 1.19
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.6
71.0603 C3H7N2+ 1 71.0604 -0.48
72.0443 C3H6NO+ 1 72.0444 -0.64
79.0541 C6H7+ 1 79.0542 -1.05
80.0495 C5H6N+ 1 80.0495 -0.26
81.0335 C5H5O+ 1 81.0335 -0.15
81.0447 C4H5N2+ 1 81.0447 -0.75
81.0573 C5H7N+ 1 81.0573 -0.03
81.0699 C6H9+ 1 81.0699 0.03
82.0651 C5H8N+ 1 82.0651 -0.51
83.024 C3H3N2O+ 1 83.024 -0.04
83.0604 C4H7N2+ 1 83.0604 -0.15
83.0729 C5H9N+ 1 83.073 -0.64
84.0444 C4H6NO+ 1 84.0444 0.34
84.0808 C5H10N+ 1 84.0808 0.42
85.076 C4H9N2+ 1 85.076 -0.06
86.0713 C3H8N3+ 1 86.0713 0.01
91.0543 C7H7+ 1 91.0542 0.5
92.0496 C6H6N+ 2 92.0495 1.04
93.0699 C7H9+ 1 93.0699 0.2
94.0651 C6H8N+ 2 94.0651 0.25
95.024 C4H3N2O+ 1 95.024 0.56
95.0492 C6H7O+ 2 95.0491 0.42
95.0604 C5H7N2+ 1 95.0604 0.23
95.073 C6H9N+ 2 95.073 0.36
95.0856 C7H11+ 1 95.0855 0.33
96.0444 C5H6NO+ 2 96.0444 0.08
96.0808 C6H10N+ 2 96.0808 0.07
97.0397 C4H5N2O+ 1 97.0396 0.37
97.065 C6H9O+ 1 97.0648 2.28
97.0762 C5H9N2+ 1 97.076 1.78
98.0601 C5H8NO+ 2 98.06 0.14
105.07 C8H9+ 2 105.0699 1.2
107.0604 C6H7N2+ 2 107.0604 0.67
107.073 C7H9N+ 2 107.073 0.21
108.0114 C2H6NO2S+ 2 108.0114 0.07
109.0396 C5H5N2O+ 1 109.0396 -0.38
109.0635 C5H7N3+ 2 109.0634 0.27
109.076 C6H9N2+ 2 109.076 -0.18
110.0601 C6H8NO+ 2 110.06 0.47
110.0713 C5H8N3+ 2 110.0713 0.16
110.0965 C7H12N+ 2 110.0964 0.32
111.0555 C5H7N2O+ 1 111.0553 2.24
111.0791 C5H9N3+ 2 111.0791 -0.21
111.0917 C6H11N2+ 2 111.0917 0.58
112.0504 C4H6N3O+ 2 112.0505 -0.85
112.112 C7H14N+ 2 112.1121 -1.11
114.0662 C4H8N3O+ 2 114.0662 -0.16
120.0808 C8H10N+ 3 120.0808 -0.21
121.0651 C8H9O+ 4 121.0648 2.14
121.0759 C7H9N2+ 2 121.076 -0.85
122.0712 C6H8N3+ 3 122.0713 -0.22
122.0837 C7H10N2+ 2 122.0838 -1.06
122.0963 C8H12N+ 3 122.0964 -0.95
123.0553 C6H7N2O+ 1 123.0553 -0.26
123.0793 C6H9N3+ 3 123.0791 1.67
123.0916 C7H11N2+ 2 123.0917 -0.7
124.0505 C5H6N3O+ 2 124.0505 -0.33
124.063 C6H8N2O+ 1 124.0631 -1.09
124.0759 C7H10NO+ 3 124.0757 1.59
124.0869 C6H10N3+ 3 124.0869 0.09
125.0585 C5H7N3O+ 2 125.0584 1.23
125.071 C6H9N2O+ 1 125.0709 0.72
126.0221 C2H8NO3S+ 3 126.0219 0.98
126.0663 C5H8N3O+ 2 126.0662 0.64
126.1278 C8H16N+ 3 126.1277 0.83
128.0708 C6H10NO2+ 3 128.0706 1.18
135.0919 C8H11N2+ 3 135.0917 1.49
136.087 C7H10N3+ 3 136.0869 0.52
136.9904 C4HN4S+ 2 136.9916 -8.81
137.0583 C6H7N3O+ 2 137.0584 -0.41
137.0947 C7H11N3+ 3 137.0947 -0.02
137.1075 C8H13N2+ 3 137.1073 1.52
138.0662 C6H8N3O+ 2 138.0662 0.39
138.0915 C8H12NO+ 4 138.0913 1.35
138.1026 C7H12N3+ 3 138.1026 0.22
139.074 C6H9N3O+ 2 139.074 0.08
139.0866 C7H11N2O+ 1 139.0866 0.06
139.1231 C8H15N2+ 3 139.123 0.88
140.107 C8H14NO+ 4 140.107 0.06
148.0869 C8H10N3+ 3 148.0869 0.16
149.0711 C8H9N2O+ 2 149.0709 0.83
149.1076 C9H13N2+ 3 149.1073 1.59
150.1026 C8H12N3+ 3 150.1026 0.4
151.0741 C7H9N3O+ 2 151.074 0.27
151.0975 C7H11N4+ 3 151.0978 -1.99
151.1104 C8H13N3+ 3 151.1104 -0.19
151.123 C9H15N2+ 3 151.123 0.09
152.0819 C7H10N3O+ 2 152.0818 0.19
152.1183 C8H14N3+ 3 152.1182 0.33
153.0894 C7H11N3O+ 2 153.0897 -1.69
154.0976 C7H12N3O+ 2 154.0975 0.92
156.0527 C6H8N2O3+ 1 156.0529 -1.61
162.1029 C9H12N3+ 3 162.1026 2.08
164.082 C8H10N3O+ 2 164.0818 0.84
164.119 C3H20N2O3S+ 3 164.1189 0.76
165.0899 C8H11N3O+ 2 165.0897 1.13
165.1023 C9H13N2O+ 2 165.1022 0.56
166.0975 C8H12N3O+ 2 166.0975 0.13
167.1053 C8H13N3O+ 2 167.1053 0.06
168.1132 C8H14N3O+ 2 168.1131 0.17
177.1022 C10H13N2O+ 2 177.1022 0.03
179.1292 C9H15N4+ 3 179.1291 0.47
180.1132 C9H14N3O+ 2 180.1131 0.18
180.1495 C10H18N3+ 4 180.1495 0.05
181.1204 C9H15N3O+ 2 181.121 -3.17
182.1289 C9H16N3O+ 2 182.1288 0.47
191.1178 C11H15N2O+ 2 191.1179 -0.27
192.1497 C11H18N3+ 3 192.1495 1.15
193.1336 C11H17N2O+ 2 193.1335 0.57
194.1289 C10H16N3O+ 2 194.1288 0.45
196.1443 C10H18N3O+ 2 196.1444 -0.67
198.0998 C9H14N2O3+ 2 198.0999 -0.39
206.1279 C11H16N3O+ 2 206.1288 -4.25
208.1445 C11H18N3O+ 2 208.1444 0.32
209.1763 C11H21N4+ 3 209.1761 0.9
210.1601 C11H20N3O+ 2 210.1601 0.15
224.1758 C12H22N3O+ 1 224.1757 0.05
237.2073 C13H25N4+ 1 237.2074 -0.14
244.0748 C9H14N3O3S+ 3 244.075 -1.07
262.0854 C12H14N4OS+ 1 262.0883 -10.9
272.1065 C11H18N3O3S+ 1 272.1063 0.62
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
53.0386 19328 5
54.0338 7061.1 2
55.0179 90506.9 25
55.0542 94112.1 26
56.0495 17520.6 4
57.0447 6219.9 1
58.0652 9020.3 2
65.0385 9268.9 2
67.0542 68251 19
68.0495 26552.2 7
69.0083 186009.6 52
69.0447 65016.8 18
69.0574 13764.3 3
69.0698 27241.1 7
70.0651 154548.2 43
71.0603 218742.6 62
72.0443 5569.3 1
79.0541 30971.7 8
80.0495 22118.7 6
81.0335 17239.8 4
81.0447 23834.2 6
81.0573 17530.7 4
81.0699 59289.4 16
82.0651 69701 19
83.024 7808.7 2
83.0604 22090.4 6
83.0729 4551 1
84.0444 32445.4 9
84.0808 71884.5 20
85.076 31868.8 9
86.0713 135110 38
91.0543 20019.4 5
92.0496 6628.7 1
93.0699 69625.4 19
94.0651 32342.8 9
95.024 12605.6 3
95.0492 12792.6 3
95.0604 83632.3 23
95.073 13394.4 3
95.0856 93866 26
96.0444 681123.6 193
96.0808 69244.6 19
97.0397 195887.4 55
97.065 19975.2 5
97.0762 25139.4 7
98.0601 614628.6 174
105.07 11825.7 3
107.0604 8267.5 2
107.073 55762.7 15
108.0114 3514195.5 999
109.0396 6938.2 1
109.0635 25962.5 7
109.076 73852.2 20
110.0601 64516.8 18
110.0713 67395.6 19
110.0965 129771.4 36
111.0555 10408.8 2
111.0791 22829.9 6
111.0917 6502 1
112.0504 42364.5 12
112.112 21899.3 6
114.0662 7091.1 2
120.0808 53383.2 15
121.0651 12296.3 3
121.0759 33117.8 9
122.0712 157218.8 44
122.0837 16805.9 4
122.0963 43650.1 12
123.0553 63850.4 18
123.0793 21319.9 6
123.0916 41076 11
124.0505 9241.1 2
124.063 34400.8 9
124.0759 23157.6 6
124.0869 33621.1 9
125.0585 9975.5 2
125.071 8554.2 2
126.0221 17243.3 4
126.0663 11795.7 3
126.1278 13498.7 3
128.0708 16205.4 4
135.0919 10558.3 3
136.087 34087.5 9
136.9904 9689.8 2
137.0583 35046.3 9
137.0947 48664.5 13
137.1075 23021.6 6
138.0662 327984.7 93
138.0915 75020.7 21
138.1026 108624.3 30
139.074 297629.8 84
139.0866 22951.2 6
139.1231 36617.6 10
140.107 1355995.8 385
148.0869 78180.5 22
149.0711 18418.4 5
149.1076 8013.4 2
150.1026 789102.9 224
151.0741 33116.1 9
151.0975 5271.2 1
151.1104 45730.7 13
151.123 28203.1 8
152.0819 141221.3 40
152.1183 16749.7 4
153.0894 8142.7 2
154.0976 17052.1 4
156.0527 29498.9 8
162.1029 5085.8 1
164.082 114596.3 32
164.119 20420.8 5
165.0899 423720 120
165.1023 590939.1 167
166.0975 2847167.8 809
167.1053 240675.6 68
168.1132 10201.8 2
177.1022 7734.3 2
179.1292 60499 17
180.1132 128755 36
180.1495 91922.8 26
181.1204 20631.9 5
182.1289 273844.2 77
191.1178 25942.5 7
192.1497 48370.4 13
193.1336 270124.8 76
194.1289 374739.3 106
196.1443 20509.9 5
198.0998 11670.2 3
206.1279 4845.2 1
208.1445 422841 120
209.1763 31923.5 9
210.1601 1220910.2 347
224.1758 65602.4 18
237.2073 218058.7 61
244.0748 9340.3 2
262.0854 48625.6 13
272.1065 16147.7 4
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