ACCESSION: MSBNK-Athens_Univ-AU258503
RECORD_TITLE: Bupirimate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2585
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$EXACT_MASS: 316.1569116
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.584 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 317.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0960000000-b58d338f2302f1ba3389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0704 C6H8N3+ 4 122.0713 -7.17
138.065 C6H8N3O+ 2 138.0662 -8.39
138.0906 H16N3O3S+ 5 138.0907 -0.47
138.101 C4H14N2O3+ 4 138.0999 8.2
139.073 C6H9N3O+ 2 139.074 -7.62
140.1059 C6H12N4+ 5 140.1056 2.07
141.1094 C5[13]CH12N4+ 1 141.1096 -1.04
148.0857 C8H10N3+ 4 148.0869 -7.98
150.1016 C8H12N3+ 4 150.1026 -6.39
151.036 C6H5N3O2+ 3 151.0376 -10.52
151.1051 C7[13]CH12N3+ 1 151.1065 -9.39
151.1214 CH19N4O2S+ 5 151.1223 -6.29
152.0608 C4H12N2O2S+ 3 152.0614 -3.66
152.0803 C7H10N3O+ 2 152.0818 -10.09
153.0683 C4H13N2O2S+ 3 153.0692 -6.15
157.0268 C8H3N3O+ 3 157.0271 -1.84
159.0259 C10H7S+ 3 159.0263 -2.66
165.0689 C5H13N2O2S+ 3 165.0692 -1.72
165.0897 C8H11N3O+ 3 165.0897 0.16
165.101 CH17N4O3S+ 3 165.1016 -3.59
166.0966 C10H14O2+ 2 166.0988 -13.38
167.079 C8H11N2O2+ 2 167.0815 -15.01
167.1025 C9[13]CH14O2+ 1 167.1027 -1.24
168.1063 C6H18NO2S+ 2 168.1053 5.86
169.0469 C6H7N3O3+ 3 169.0482 -7.93
171.0424 C9H5N3O+ 3 171.0427 -2.02
179.0843 C6H15N2O2S+ 2 179.0849 -3.24
180.1119 C9H14N3O+ 2 180.1131 -6.95
180.1485 C10H18N3+ 5 180.1495 -5.77
181.1191 C9H15N3O+ 2 181.121 -10.32
181.1511 C9[13]CH18N3+ 1 181.1534 -12.7
182.1276 C9H16N3O+ 3 182.1288 -6.36
183.0595 C8H11N2OS+ 3 183.0587 4.34
185.0751 C8H13N2OS+ 3 185.0743 4.21
186.0792 C7[13]CH13N2OS+ 1 186.0782 5.32
187.0576 C12H11S+ 3 187.0576 0.04
188.0595 C11[13]CH11S+ 1 188.0615 -10.4
191.1171 C3H19N4O3S+ 4 191.1172 -0.92
192.1486 C11H18N3+ 5 192.1495 -4.58
193.1325 C3H21N4O3S+ 4 193.1329 -1.83
194.1284 C10H16N3O+ 3 194.1288 -2.2
195.1307 C9[13]CH16N3O+ 1 195.1327 -10.36
208.144 C11H18N3O+ 4 208.1444 -2.32
209.1488 C10[13]CH18N3O+ 1 209.1483 2.08
210.1596 C11H20N3O+ 3 210.1601 -2.23
211.1626 C10[13]CH20N3O+ 1 211.164 -6.39
219.0429 C13H5N3O+ 3 219.0427 0.99
224.1749 C12H22N3O+ 1 224.1757 -3.79
225.1786 C11[13]CH22N3O+ 1 225.1796 -4.66
227.0684 C12H9N3O2+ 4 227.0689 -2.44
237.0534 C13H7N3O2+ 3 237.0533 0.32
237.2073 C13H25N4+ 1 237.2074 -0.47
238.21 C12[13]CH25N4+ 1 238.2113 -5.33
244.0744 C9H14N3O3S+ 3 244.075 -2.45
245.0776 C12H11N3O3+ 3 245.0795 -7.8
247.0742 C12H13N3OS+ 1 247.0774 -12.78
254.0958 C11H16N3O2S+ 2 254.0958 0.19
262.085 C12H14N4OS+ 1 262.0883 -12.43
272.1063 C11H18N3O3S+ 1 272.1063 -0.16
273.1087 C10[13]CH18N3O3S+ 1 273.1102 -5.73
274.1033 C11H18N3O3[34]S+ 1 274.1027 2.31
317.1645 C13H25N4O3S+ 1 317.1642 0.99
318.1673 C12[13]CH25N4O3S+ 1 318.1681 -2.53
319.1618 C13H25N4O3[34]S+ 1 319.1605 4.09
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
122.0704 5912 5
138.065 24612 21
138.0906 8452 7
138.101 10324 9
139.073 27048 24
140.1059 93088 83
141.1094 8940 7
148.0857 13400 11
150.1016 191696 171
151.036 11456 10
151.1051 15576 13
151.1214 13340 11
152.0608 10432 9
152.0803 15932 14
153.0683 8712 7
157.0268 7604 6
159.0259 7300 6
165.0689 204120 182
165.0897 25728 22
165.101 57308 51
166.0966 1118080 999
167.079 7108 6
167.1025 140256 125
168.1063 11372 10
169.0469 27480 24
171.0424 15544 13
179.0843 7080 6
180.1119 28120 25
180.1485 49480 44
181.1191 13420 11
181.1511 6776 6
182.1276 21116 18
183.0595 10872 9
185.0751 40220 35
186.0792 5900 5
187.0576 92104 82
188.0595 11976 10
191.1171 5972 5
192.1486 26912 24
193.1325 60472 54
194.1284 92908 83
195.1307 10876 9
208.144 424456 379
209.1488 62012 55
210.1596 806200 720
211.1626 71900 64
219.0429 10976 9
224.1749 44476 39
225.1786 5628 5
227.0684 6832 6
237.0534 13628 12
237.2073 180000 160
238.21 26224 23
244.0744 15332 13
245.0776 7052 6
247.0742 20024 17
254.0958 6280 5
262.085 24572 21
272.1063 181336 162
273.1087 26548 23
274.1033 8228 7
317.1645 162716 145
318.1673 23912 21
319.1618 7196 6
//
