ACCESSION: MSBNK-LCSB-LU035506
RECORD_TITLE: Bupirimate; 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 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 9016
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9014
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.276 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 28543519.4375
MS$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$SPLASH: splash10-006t-9500000000-c2dba7d60d43b706d8a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.84
53.0386 C4H5+ 1 53.0386 0.6
54.0338 C3H4N+ 1 54.0338 0.3
55.0179 C3H3O+ 1 55.0178 0.68
55.0291 C2H3N2+ 1 55.0291 1.18
55.0543 C4H7+ 1 55.0542 0.53
56.0495 C3H6N+ 1 56.0495 -0.3
57.0447 C2H5N2+ 1 57.0447 0.17
57.0573 C3H7N+ 1 57.0573 0.66
57.0699 C4H9+ 1 57.0699 1.01
58.0652 C3H8N+ 1 58.0651 0.47
65.0386 C5H5+ 1 65.0386 0.64
67.0542 C5H7+ 1 67.0542 -0.08
68.0495 C4H6N+ 1 68.0495 -0.09
69.0083 C2HN2O+ 1 69.0083 -0.2
69.0335 C4H5O+ 1 69.0335 -0.05
69.0447 C3H5N2+ 1 69.0447 -0.09
69.0573 C4H7N+ 1 69.0573 -0.24
69.0699 C5H9+ 1 69.0699 0.38
70.0651 C4H8N+ 1 70.0651 -0.17
71.0604 C3H7N2+ 1 71.0604 -0.16
72.0444 C3H6NO+ 1 72.0444 0.11
78.0337 C5H4N+ 1 78.0338 -1.65
79.0542 C6H7+ 1 79.0542 0.11
80.0495 C5H6N+ 1 80.0495 -0.16
81.0334 C5H5O+ 1 81.0335 -0.99
81.0448 C4H5N2+ 1 81.0447 0.38
81.0574 C5H7N+ 1 81.0573 0.72
81.0699 C6H9+ 1 81.0699 -0.16
82.0526 C4H6N2+ 1 82.0525 0.17
82.0651 C5H8N+ 1 82.0651 0.05
83.024 C3H3N2O+ 1 83.024 -0.14
83.0493 C5H7O+ 1 83.0491 1.36
83.0604 C4H7N2+ 1 83.0604 -0.24
83.073 C5H9N+ 1 83.073 0.46
84.0445 C4H6NO+ 1 84.0444 1.16
84.0557 C3H6N3+ 1 84.0556 0.85
84.0808 C5H10N+ 1 84.0808 0.88
85.0761 C4H9N2+ 1 85.076 1.37
86.0351 C2H4N3O+ 2 86.0349 2.24
86.0713 C3H8N3+ 1 86.0713 0.36
91.0543 C7H7+ 1 91.0542 0.58
92.0495 C6H6N+ 2 92.0495 0.71
93.0447 C5H5N2+ 1 93.0447 0.27
93.0699 C7H9+ 1 93.0699 0.53
94.0652 C6H8N+ 2 94.0651 0.49
95.0492 C6H7O+ 1 95.0491 0.98
95.0604 C5H7N2+ 1 95.0604 0.47
95.0729 C6H9N+ 2 95.073 -0.12
95.0856 C7H11+ 1 95.0855 0.57
96.0444 C5H6NO+ 2 96.0444 0.4
96.0808 C6H10N+ 2 96.0808 0.15
97.0397 C4H5N2O+ 1 97.0396 0.92
97.0639 C6H9O+ 2 97.0648 -9.35
97.0759 C5H9N2+ 1 97.076 -0.82
98.0601 C5H8NO+ 2 98.06 0.45
103.0543 C8H7+ 2 103.0542 0.7
104.9755 CHN2O2S+ 1 104.9753 1.64
105.0449 C6H5N2+ 2 105.0447 1.25
105.0699 C8H9+ 2 105.0699 0.4
106.0653 C7H8N+ 2 106.0651 1.18
107.0606 C6H7N2+ 2 107.0604 2.17
107.073 C7H9N+ 2 107.073 0.5
108.0114 C2H6NO2S+ 2 108.0114 0.35
109.0394 C5H5N2O+ 1 109.0396 -2.62
109.0635 C5H7N3+ 2 109.0634 0.2
109.0761 C6H9N2+ 2 109.076 0.66
110.0601 C6H8NO+ 2 110.06 0.6
110.0713 C5H8N3+ 2 110.0713 0.23
110.0965 C7H12N+ 2 110.0964 0.39
111.0554 C5H7N2O+ 1 111.0553 0.94
111.0791 C5H9N3+ 2 111.0791 0.06
112.0508 C4H6N3O+ 2 112.0505 2.08
112.1121 C7H14N+ 2 112.1121 0.32
114.0663 C4H8N3O+ 2 114.0662 1.18
120.081 C8H10N+ 3 120.0808 1.5
121.0762 C7H9N2+ 2 121.076 1.04
122.0713 C6H8N3+ 3 122.0713 0.03
122.0838 C7H10N2+ 2 122.0838 -0.49
122.0965 C8H12N+ 3 122.0964 0.8
123.0553 C6H7N2O+ 1 123.0553 -0.08
123.079 C6H9N3+ 3 123.0791 -0.87
123.0917 C7H11N2+ 2 123.0917 0.1
124.0505 C5H6N3O+ 2 124.0505 -0.15
124.0634 C6H8N2O+ 1 124.0631 1.98
124.0757 C7H10NO+ 2 124.0757 0.24
124.0869 C6H10N3+ 3 124.0869 0.15
125.0713 C6H9N2O+ 1 125.0709 3.16
128.0706 C6H10NO2+ 2 128.0706 -0.25
133.0762 C8H9N2+ 3 133.076 1.35
135.0793 C7H9N3+ 3 135.0791 1.18
135.0918 C8H11N2+ 3 135.0917 0.93
136.087 C7H10N3+ 3 136.0869 0.52
137.0584 C6H7N3O+ 2 137.0584 0.49
137.0948 C7H11N3+ 3 137.0947 0.42
137.1072 C8H13N2+ 3 137.1073 -1.04
138.0662 C6H8N3O+ 2 138.0662 0.39
138.1026 C7H12N3+ 3 138.1026 0.44
139.0741 C6H9N3O+ 2 139.074 0.52
140.107 C8H14NO+ 4 140.107 0.17
148.087 C8H10N3+ 3 148.0869 0.57
149.0711 C8H9N2O+ 2 149.0709 0.83
150.1027 C8H12N3+ 3 150.1026 0.91
151.074 C7H9N3O+ 2 151.074 0.07
151.098 C7H11N4+ 3 151.0978 1.04
151.1104 C8H13N3+ 3 151.1104 -0.19
152.0819 C7H10N3O+ 2 152.0818 0.39
153.0891 C7H11N3O+ 2 153.0897 -3.88
156.053 C6H8N2O3+ 1 156.0529 0.25
162.1028 C9H12N3+ 3 162.1026 1.42
164.082 C8H10N3O+ 2 164.0818 0.75
164.1182 C9H14N3+ 3 164.1182 -0.05
165.0901 C8H11N3O+ 2 165.0897 2.7
165.1022 C9H13N2O+ 2 165.1022 -0.18
165.1258 C9H15N3+ 4 165.126 -1.78
166.0976 C8H12N3O+ 2 166.0975 0.5
167.1053 C8H13N3O+ 2 167.1053 -0.31
177.1025 C10H13N2O+ 2 177.1022 1.75
179.1292 C9H15N4+ 3 179.1291 0.56
180.113 C9H14N3O+ 2 180.1131 -0.5
182.1289 C9H16N3O+ 2 182.1288 0.47
192.1496 C11H18N3+ 4 192.1495 0.2
193.1336 C11H17N2O+ 2 193.1335 0.17
194.1291 C10H16N3O+ 2 194.1288 1.47
210.1601 C11H20N3O+ 2 210.1601 0.07
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
53.0022 10250 9
53.0386 105087.5 95
54.0338 61445.6 55
55.0179 460396.9 416
55.0291 52990.8 47
55.0543 223958.8 202
56.0495 44705.3 40
57.0447 41505.2 37
57.0573 9841.1 8
57.0699 9608 8
58.0652 25590.1 23
65.0386 35989.7 32
67.0542 230456.7 208
68.0495 246814.9 223
69.0083 451420.7 408
69.0335 61880.1 55
69.0447 110070 99
69.0573 119212.4 107
69.0699 32606.9 29
70.0651 710672.7 642
71.0604 419317.3 379
72.0444 5529.7 5
78.0337 4685.4 4
79.0542 87900.7 79
80.0495 104764.1 94
81.0334 22662.1 20
81.0448 152291.9 137
81.0574 63555.4 57
81.0699 66669.7 60
82.0526 20039.9 18
82.0651 129776.2 117
83.024 16795.9 15
83.0493 8614.1 7
83.0604 13927.8 12
83.073 65106.6 58
84.0445 40322.2 36
84.0557 9486.9 8
84.0808 51726.7 46
85.0761 22615 20
86.0351 8401.1 7
86.0713 98712.4 89
91.0543 70941.7 64
92.0495 16075.3 14
93.0447 18368.1 16
93.0699 68298 61
94.0652 69363.1 62
95.0492 42482.5 38
95.0604 232263.9 210
95.0729 32015.8 28
95.0856 85787.6 77
96.0444 1058916.4 957
96.0808 70293 63
97.0397 87548.9 79
97.0639 8301.8 7
97.0759 29706.1 26
98.0601 1104665 999
103.0543 6736 6
104.9755 14393.1 13
105.0449 21064.4 19
105.0699 14934.8 13
106.0653 15095.7 13
107.0606 24324.7 21
107.073 111574 100
108.0114 487121.7 440
109.0394 8353.3 7
109.0635 94387.5 85
109.0761 123819.6 111
110.0601 114722.2 103
110.0713 174769.7 158
110.0965 39989.4 36
111.0554 14839.9 13
111.0791 69779.2 63
112.0508 23163.4 20
112.1121 11990.6 10
114.0663 8313.3 7
120.081 30839.4 27
121.0762 47206 42
122.0713 183616.8 166
122.0838 28364.5 25
122.0965 18965.9 17
123.0553 67366.6 60
123.079 36886.3 33
123.0917 19043.4 17
124.0505 11854.4 10
124.0634 25292 22
124.0757 51275.3 46
124.0869 40478.5 36
125.0713 9102.8 8
128.0706 23609.1 21
133.0762 9058 8
135.0793 15748.7 14
135.0918 9299.5 8
136.087 182081.3 164
137.0584 15358 13
137.0948 42076.3 38
137.1072 5290 4
138.0662 301913.9 273
138.1026 44091.8 39
139.0741 117542.6 106
140.107 324529 293
148.087 12118.2 10
149.0711 31277.7 28
150.1027 146802 132
151.074 19188 17
151.098 13018.3 11
151.1104 20307.5 18
152.0819 87145.9 78
153.0891 5796.7 5
156.053 19279.6 17
162.1028 7348.6 6
164.082 163698.1 148
164.1182 16483 14
165.0901 41400.9 37
165.1022 116962.3 105
165.1258 6841.1 6
166.0976 260189.9 235
167.1053 22309.4 20
177.1025 6913.8 6
179.1292 53494.7 48
180.113 19037.1 17
182.1289 37925.5 34
192.1496 7315.8 6
193.1336 20081.2 18
194.1291 43894.1 39
210.1601 25221.5 22
//
