ACCESSION: MSBNK-CASMI_2016-SM845402
RECORD_TITLE: Bupirimate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8454
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$EXACT_MASS: 316.15691
CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C
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$LINK: CHEMSPIDER
35588
CH$LINK: COMPTOX
DTXSID6041688
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.882 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 317.1639
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0749000000-8723fc88e6a20dfd25d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.52
69.0084 C2HN2O+ 1 69.0083 1.27
69.0449 C3H5N2+ 1 69.0447 1.92
70.0651 C4H8N+ 1 70.0651 0.07
71.0604 C3H7N2+ 1 71.0604 0.3
81.0699 C6H9+ 1 81.0699 0.84
82.0652 C5H8N+ 1 82.0651 1.08
84.0808 C5H10N+ 1 84.0808 0.31
86.0712 C3H8N3+ 1 86.0713 -0.35
93.0699 C7H9+ 1 93.0699 0.54
95.0603 C5H7N2+ 1 95.0604 -0.31
95.0855 C7H11+ 1 95.0855 -0.45
96.0444 C5H6NO+ 1 96.0444 -0.09
96.0807 C6H10N+ 1 96.0808 -0.89
97.0396 C4H5N2O+ 1 97.0396 -0.08
98.06 C5H8NO+ 1 98.06 -0.26
108.0114 C2H6NO2S+ 1 108.0114 -0.18
109.0759 C6H9N2+ 1 109.076 -0.72
110.06 C6H8NO+ 1 110.06 -0.38
110.0713 C5H8N3+ 1 110.0713 -0.2
110.0964 C7H12N+ 1 110.0964 -0.11
112.0506 C4H6N3O+ 1 112.0505 0.23
112.1121 C7H14N+ 1 112.1121 0.45
120.0807 C8H10N+ 1 120.0808 -0.39
122.0712 C6H8N3+ 1 122.0713 -0.82
122.0964 C8H12N+ 1 122.0964 -0.17
123.0554 C6H7N2O+ 1 123.0553 0.54
123.0917 C7H11N2+ 1 123.0917 -0.15
124.0632 C6H8N2O+ 1 124.0631 0.3
124.087 C6H10N3+ 2 124.0869 0.62
137.0947 C7H11N3+ 1 137.0947 -0.47
137.1072 C8H13N2+ 2 137.1073 -0.83
138.0661 C6H8N3O+ 1 138.0662 -0.68
138.0913 C8H12NO+ 2 138.0913 -0.16
138.1024 C7H12N3+ 1 138.1026 -1.07
139.0739 C6H9N3O+ 1 139.074 -0.47
139.123 C8H15N2+ 2 139.123 -0.11
140.1069 C8H14NO+ 2 140.107 -0.56
142.0975 C6H12N3O+ 1 142.0975 -0.18
148.0869 C8H10N3+ 2 148.0869 0.05
150.1026 C8H12N3+ 2 150.1026 0.01
151.074 C7H9N3O+ 1 151.074 -0.1
151.123 C9H15N2+ 3 151.123 0.23
152.0819 C7H10N3O+ 1 152.0818 0.33
153.0896 C7H11N3O+ 1 153.0897 -0.24
154.0974 C7H12N3O+ 1 154.0975 -0.42
164.0817 C8H10N3O+ 1 164.0818 -0.65
164.1183 C9H14N3+ 2 164.1182 0.42
165.0898 C8H11N3O+ 1 165.0897 0.77
165.1022 C9H13N2O+ 2 165.1022 -0.27
166.0975 C8H12N3O+ 1 166.0975 -0.04
167.1053 C8H13N3O+ 1 167.1053 -0.2
179.129 C9H15N4+ 2 179.1291 -0.67
180.1132 C9H14N3O+ 1 180.1131 0.06
180.1495 C10H18N3+ 2 180.1495 -0.24
181.1209 C9H15N3O+ 1 181.121 -0.34
182.1289 C9H16N3O+ 1 182.1288 0.52
191.1178 C11H15N2O+ 2 191.1179 -0.47
192.1494 C11H18N3+ 2 192.1495 -0.4
193.1335 C11H17N2O+ 2 193.1335 -0.03
194.1288 C10H16N3O+ 1 194.1288 0.24
196.1318 C9H16N4O+ 1 196.1319 -0.56
208.1444 C11H18N3O+ 1 208.1444 0
209.1522 C11H19N3O+ 1 209.1523 -0.12
210.16 C11H20N3O+ 1 210.1601 -0.24
224.1756 C12H22N3O+ 1 224.1757 -0.65
228.0804 C9H14N3O2S+ 2 228.0801 1.02
237.2073 C13H25N4+ 1 237.2074 -0.15
244.0753 C9H14N3O3S+ 1 244.075 0.92
253.2021 C13H25N4O+ 1 253.2023 -0.77
254.0957 C11H16N3O2S+ 1 254.0958 -0.13
262.0857 C9H16N3O4S+ 1 262.0856 0.45
272.1063 C11H18N3O3S+ 1 272.1063 -0.07
290.117 C11H20N3O4S+ 2 290.1169 0.18
317.1643 C13H25N4O3S+ 1 317.1642 0.2
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
67.0543 425877.4 1
69.0084 1185622.5 3
69.0449 521089.8 1
70.0651 889671.9 2
71.0604 1293570.1 3
81.0699 549761.8 1
82.0652 493282.7 1
84.0808 656918.1 1
86.0712 1426553.9 4
93.0699 545530.3 1
95.0603 1029743 2
95.0855 748363.1 2
96.0444 3856479.5 11
96.0807 1019756 2
97.0396 2256479.8 6
98.06 3509265.5 10
108.0114 79481056 228
109.0759 818584.5 2
110.06 473747.6 1
110.0713 567537.6 1
110.0964 2172013.5 6
112.0506 424788.8 1
112.1121 730242.6 2
120.0807 553324.4 1
122.0712 1066581.9 3
122.0964 392698.3 1
123.0554 465041.9 1
123.0917 441553.1 1
124.0632 349118.4 1
124.087 368742.2 1
137.0947 422053.2 1
137.1072 707559 2
138.0661 3804363.5 10
138.0913 906491.8 2
138.1024 1068574.5 3
139.0739 3807320.5 10
139.123 468339.2 1
140.1069 15319641 43
142.0975 587751.1 1
148.0869 2512127.5 7
150.1026 23803636 68
151.074 530188.8 1
151.123 2030653.8 5
152.0819 2437459.8 6
153.0896 994060.8 2
154.0974 984097.4 2
164.0817 761921.8 2
164.1183 380843.8 1
165.0898 5489432.5 15
165.1022 7185564 20
166.0975 88211728 253
167.1053 9139168 26
179.129 411137.2 1
180.1132 2348384.5 6
180.1495 4745555 13
181.1209 1472311.6 4
182.1289 2921367.5 8
191.1178 527273.9 1
192.1494 5644340 16
193.1335 6374478 18
194.1288 9307594 26
196.1318 580891.9 1
208.1444 36358660 104
209.1522 9172847 26
210.16 50745788 145
224.1756 3131304 8
228.0804 517268.7 1
237.2073 33546158 96
244.0753 914791.7 2
253.2021 477306.7 1
254.0957 1046518.2 3
262.0857 1956263.1 5
272.1063 35645888 102
290.117 1481907.8 4
317.1643 348139808 999
//
