ACCESSION: MSBNK-Athens_Univ-AU258502
RECORD_TITLE: Bupirimate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.567 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$FOCUSED_ION: BASE_PEAK 317.1649
MS$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-0359000000-38b8b4ca1fe0ce61894d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.106 H18N3O3S+ 5 140.1063 -2.24
150.1014 C8H12N3+ 4 150.1026 -7.52
151.1217 CH19N4O2S+ 5 151.1223 -4.34
165.0686 C5H13N2O2S+ 3 165.0692 -3.52
166.0965 C10H14O2+ 2 166.0988 -13.86
167.1025 C9[13]CH14O2+ 1 167.1027 -1.31
169.0468 C6H7N3O3+ 3 169.0482 -8.24
180.1483 C10H18N3+ 4 180.1495 -6.88
187.0577 C12H11S+ 3 187.0576 0.61
188.0596 C11[13]CH11S+ 1 188.0615 -10.07
192.1487 C11H18N3+ 5 192.1495 -4.26
193.1326 C3H21N4O3S+ 4 193.1329 -1.61
194.1278 C10H16N3O+ 3 194.1288 -5.3
208.1438 C11H18N3O+ 3 208.1444 -3.16
209.151 C11H19N3O+ 3 209.1523 -6.08
210.1592 C11H20N3O+ 3 210.1601 -4.3
211.1623 C10[13]CH20N3O+ 1 211.164 -8.13
224.175 C12H22N3O+ 1 224.1757 -3.18
237.2071 C13H25N4+ 1 237.2074 -1.27
238.2101 C12[13]CH25N4+ 1 238.2113 -5.04
247.0742 C12H13N3OS+ 1 247.0774 -12.84
248.0772 C11[13]CH13N3OS+ 1 248.0813 -16.63
272.1061 C11H18N3O3S+ 1 272.1063 -0.93
273.1088 C10[13]CH18N3O3S+ 1 273.1102 -5.2
274.1031 C11H18N3O3[34]S+ 1 274.1027 1.56
317.1653 C13H25N4O3S+ 1 317.1642 3.42
318.1672 C12[13]CH25N4O3S+ 1 318.1681 -2.76
319.162 C13H25N4O3[34]S+ 1 319.1605 4.54
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
140.106 12468 5
150.1014 133052 53
151.1217 12420 5
165.0686 60676 24
166.0965 537500 216
167.1025 78800 31
169.0468 93524 37
180.1483 26396 10
187.0577 254760 102
188.0596 28664 11
192.1487 61012 24
193.1326 25372 10
194.1278 35872 14
208.1438 205752 82
209.151 206236 83
210.1592 392008 157
211.1623 33400 13
224.175 15404 6
237.2071 281136 113
238.2101 37376 15
247.0742 75852 30
248.0772 14080 5
272.1061 472384 190
273.1088 48292 19
274.1031 19880 8
317.1653 2478732 999
318.1672 550236 221
319.162 132872 53
//
