ACCESSION: MSBNK-Athens_Univ-AU257704
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; CE: 40 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 2577
CH$NAME: Pirimicarb
CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H18N4O2
CH$EXACT_MASS: 238.1429758
CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS
23103-98-2
CH$LINK: CHEBI
8248
CH$LINK: KEGG
C11079
CH$LINK: PUBCHEM
CID:31645
CH$LINK: INCHIKEY
YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29348
CH$LINK: COMPTOX
DTXSID1032569
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.750 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$FOCUSED_ION: BASE_PEAK 239.1503
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
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: splash10-0f80-0900000000-a09762de452b297d2637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0752 C6H9N2+ 1 109.076 -7.26
123.0536 C6H7N2O+ 1 123.0553 -13.76
123.0893 C2H11N4O2+ 2 123.0877 13.38
124.0622 C6H8N2O+ 1 124.0631 -7.5
125.0679 C6H9N2O+ 1 125.0709 -23.93
134.0686 C7H8N3+ 1 134.0713 -19.58
135.0762 C7H9N3+ 1 135.0791 -21.78
136.0869 C7H10N3+ 2 136.0869 -0.53
137.0699 C7H9N2O+ 1 137.0709 -7.87
138.0774 C7H10N2O+ 1 138.0788 -9.84
139.0842 C7H11N2O+ 1 139.0866 -17.09
140.0848 C8H12O2+ 2 140.0832 11.9
149.0938 C8H11N3+ 2 149.0947 -6.16
150.1012 C10H14O+ 2 150.1039 -18.15
151.1051 C9[13]CH14O+ 1 151.1078 -18.09
152.0805 C7H10N3O+ 2 152.0818 -9.06
153.0837 C6[13]CH10N3O+ 1 153.0857 -13.06
154.0845 C6H10N4O+ 2 154.0849 -2.73
156.0518 C9H6N3+ 1 156.0556 -24.19
157.0549 C10H7NO+ 1 157.0522 16.95
164.079 C8H10N3O+ 1 164.0818 -17.14
165.1119 C8H13N4+ 2 165.1135 -9.45
166.0957 C8H12N3O+ 2 166.0975 -10.93
167.1037 C8H13N3O+ 2 167.1053 -9.64
180.112 C11H16O2+ 2 180.1145 -13.72
181.1142 C10[13]CH16O2+ 1 181.1184 -23.09
182.127 C9H16N3O+ 2 182.1288 -9.77
183.1307 C8[13]CH16N3O+ 1 183.1327 -10.73
184.1308 C8H16N4O+ 2 184.1319 -5.55
195.1593 C10H19N4+ 1 195.1604 -5.5
199.0963 C11H11N4+ 1 199.0978 -7.56
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
109.0752 1048 25
123.0536 3180 78
123.0893 352 8
124.0622 7960 196
125.0679 988 24
134.0686 340 8
135.0762 328 8
136.0869 320 7
137.0699 26148 645
138.0774 34368 849
139.0842 5128 126
140.0848 724 17
149.0938 644 15
150.1012 16708 412
151.1051 2392 59
152.0805 40440 999
153.0837 3976 98
154.0845 376 9
156.0518 2800 69
157.0549 300 7
164.079 520 12
165.1119 516 12
166.0957 4636 114
167.1037 10780 266
180.112 2332 57
181.1142 492 12
182.127 34776 859
183.1307 3400 83
184.1308 320 7
195.1593 2016 49
199.0963 300 7
//
