ACCESSION: MSBNK-UFZ-WANA237713D9F1PH
RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 316.156911628
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.823 min
MS$FOCUSED_ION: BASE_PEAK 317.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 69431152
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0cdi-0940000000-05d9e7e9573207c32582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0395 C4H5N2O+ 1 97.0396 -1.63
98.0603 C5H8NO+ 1 98.06 2.63
108.0113 C2H6NO2S+ 1 108.0114 -1.01
110.0964 C7H12N+ 1 110.0964 -0.33
137.1074 C8H13N2+ 2 137.1073 0.72
138.066 C6H8N3O+ 1 138.0662 -1.53
138.0909 C8H12NO+ 2 138.0913 -3
138.1026 C7H12N3+ 2 138.1026 0.29
139.0738 C6H9N3O+ 1 139.074 -1.19
139.1229 C8H15N2+ 2 139.123 -0.51
140.1068 C8H14NO+ 2 140.107 -1.12
148.0868 C8H10N3+ 1 148.0869 -1.11
150.1024 C8H12N3+ 1 150.1026 -0.9
151.1227 C9H15N2+ 2 151.123 -1.72
152.0819 C7H10N3O+ 1 152.0818 0.56
165.0896 C8H11N3O+ 1 165.0897 -0.4
165.1021 C9H13N2O+ 2 165.1022 -0.88
166.0973 C8H12N3O+ 1 166.0975 -0.86
167.1051 C8H13N3O+ 1 167.1053 -1.22
180.1131 C9H14N3O+ 1 180.1131 -0.39
180.1494 C10H18N3+ 2 180.1495 -0.44
181.1207 C9H15N3O+ 1 181.121 -1.56
182.1283 C9H16N3O+ 1 182.1288 -2.8
192.1492 C11H18N3+ 1 192.1495 -1.72
193.1335 C11H17N2O+ 2 193.1335 -0.25
194.1287 C10H16N3O+ 1 194.1288 -0.3
208.1443 C11H18N3O+ 1 208.1444 -0.78
209.1522 C11H19N3O+ 1 209.1523 -0.33
210.1599 C11H20N3O+ 1 210.1601 -0.97
224.1755 C12H22N3O+ 1 224.1757 -0.92
237.2071 C13H25N4+ 1 237.2074 -0.99
244.0747 C9H14N3O3S+ 1 244.075 -1.19
272.1062 C11H18N3O3S+ 1 272.1063 -0.66
317.164 C13H25N4O3S+ 1 317.1642 -0.64
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
97.0395 83069.7 15
98.0603 36664.9 6
108.0113 5451041.5 999
110.0964 112818.3 20
137.1074 47226.4 8
138.066 84203.3 15
138.0909 98953.8 18
138.1026 49286.4 9
139.0738 124569.9 22
139.1229 32931.7 6
140.1068 827889.1 151
148.0868 122361.6 22
150.1024 1259696.5 230
151.1227 145611.1 26
152.0819 78448.2 14
165.0896 237644.8 43
165.1021 500978.4 91
166.0973 4883034.5 894
167.1051 679979.6 124
180.1131 155669.3 28
180.1494 410975.8 75
181.1207 60048 11
182.1283 105201.2 19
192.1492 150798.6 27
193.1335 387555.2 71
194.1287 488656.1 89
208.1443 2246126 411
209.1522 143367.5 26
210.1599 3910129 716
224.1755 292170.9 53
237.2071 1045941.1 191
244.0747 157656 28
272.1062 797741.6 146
317.164 371308.9 68
//
