ACCESSION: MSBNK-Eawag-EQ01139509
RECORD_TITLE: Pyrimidifen; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11395
CH$NAME: Pyrimidifen
CH$NAME: 5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H28ClN3O2
CH$EXACT_MASS: 377.1870
CH$SMILES: CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
CH$IUPAC: InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
CH$LINK: CAS
105779-78-0
CH$LINK: CHEBI
38604
CH$LINK: KEGG
C18603
CH$LINK: PUBCHEM
CID:6451139
CH$LINK: INCHIKEY
ITKAIUGKVKDENI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4953620
AC$INSTRUMENT: Exploris 240 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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.376 min
MS$FOCUSED_ION: BASE_PEAK 378.1939
MS$FOCUSED_ION: PRECURSOR_M/Z 378.1943
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 3.11.0.1
PK$SPLASH: splash10-0159-8900000000-814b102327b3bd8d4acb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.57
52.0182 C3H2N+ 1 52.0182 0.13
53.0386 C4H5+ 1 53.0386 0.47
54.0338 C3H4N+ 1 54.0338 -0.65
56.0495 C3H6N+ 1 56.0495 0
62.9994 C2H4Cl+ 1 62.9996 -2.5
66.0338 C4H4N+ 1 66.0338 -0.11
67.0292 C3H3N2+ 1 67.0291 1.38
67.0417 C4H5N+ 1 67.0417 1.11
68.0495 C4H6N+ 1 68.0495 0.28
74.9869 C2H2ClN+ 1 74.987 -1.63
77.0386 C6H5+ 1 77.0386 0.44
78.034 C5H4N+ 1 78.0338 2.17
80.0369 C4H4N2+ 1 80.0369 -0.21
80.0495 C5H6N+ 1 80.0495 -0.15
81.0448 C4H5N2+ 1 81.0447 0.98
85.9795 C3HClN+ 1 85.9792 3.58
86.9996 C4H4Cl+ 1 86.9996 0.26
87.9951 C3H3ClN+ 1 87.9949 2.7
90.0107 C3H5ClN+ 1 90.0105 2.53
91.0545 C7H7+ 1 91.0542 2.93
93.0448 C5H5N2+ 1 93.0447 1.16
95.0605 C5H7N2+ 1 95.0604 1.11
105.0451 C6H5N2+ 1 105.0447 3.48
106.0529 C6H6N2+ 1 106.0525 3.13
107.0606 C6H7N2+ 1 107.0604 2.35
115.0058 C4H4ClN2+ 2 115.0058 0.2
129.0215 C5H6ClN2+ 2 129.0214 0.5
133.0634 C7H7N3+ 1 133.0634 -0.17
134.0713 C7H8N3+ 1 134.0713 0.07
135.0795 C7H9N3+ 1 135.0791 3.25
141.0214 C6H6ClN2+ 2 141.0214 0.3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.023 9520371 103
52.0182 7803472 84
53.0386 6455889 70
54.0338 12441992 135
56.0495 12210287 132
62.9994 1298308.9 14
66.0338 4894657 53
67.0292 4827688.5 52
67.0417 4624814 50
68.0495 5776830.5 62
74.9869 9218409 100
77.0386 2222370 24
78.034 7283984.5 79
80.0369 2377544.5 25
80.0495 15454348 167
81.0448 6662797 72
85.9795 3100704.8 33
86.9996 4810338.5 52
87.9951 5287349.5 57
90.0107 1085491.8 11
91.0545 2987597.8 32
93.0448 11125025 120
95.0605 4826193 52
105.0451 3846711.8 41
106.0529 2359830.5 25
107.0606 7982124.5 86
115.0058 92052784 999
129.0215 2530308.8 27
133.0634 1789483.9 19
134.0713 32943830 357
135.0795 3433066.8 37
141.0214 4382057.5 47
//
