ACCESSION: MSBNK-Eawag-EQ01139507
RECORD_TITLE: Pyrimidifen; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-2900000000-15ec7ca711fa5c3c686e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.29
53.0385 C4H5+ 1 53.0386 -1.83
54.0338 C3H4N+ 1 54.0338 0.34
56.0495 C3H6N+ 1 56.0495 0.14
67.0291 C3H3N2+ 1 67.0291 0.81
67.0419 C4H5N+ 1 67.0417 3.28
68.0496 C4H6N+ 1 68.0495 1.51
74.9871 C2H2ClN+ 1 74.987 0.82
77.0386 C6H5+ 1 77.0386 -0.25
78.0341 C5H4N+ 1 78.0338 3.25
80.0496 C5H6N+ 1 80.0495 1.09
81.0447 C4H5N2+ 1 81.0447 -0.43
85.9793 C3HClN+ 1 85.9792 1.54
86.9996 C4H4Cl+ 1 86.9996 -0.17
90.0105 C3H5ClN+ 1 90.0105 0.49
91.0544 C7H7+ 1 91.0542 1.59
93.0448 C5H5N2+ 1 93.0447 0.83
94.0398 C4H4N3+ 1 94.04 -2.12
95.0604 C5H7N2+ 1 95.0604 0.63
103.0184 C4H6ClN+ 1 103.0183 1.01
107.0609 C6H7N2+ 1 107.0604 4.84
114.0105 C5H5ClN+ 2 114.0105 0.1
115.0058 C4H4ClN2+ 2 115.0058 0.33
116.0139 C4H5ClN2+ 1 116.0136 2.44
121.0763 C7H9N2+ 1 121.076 2.25
122.0715 C6H8N3+ 1 122.0713 1.83
129.0212 C5H6ClN2+ 2 129.0214 -1.63
130.0293 C5H7ClN2+ 2 130.0292 0.75
133.0635 C7H7N3+ 1 133.0634 0.4
134.0713 C7H8N3+ 1 134.0713 0.42
135.0791 C7H9N3+ 1 135.0791 0.09
141.0214 C6H6ClN2+ 2 141.0214 0.3
142.0294 C6H7ClN2+ 2 142.0292 1.27
143.0244 C5H6ClN3+ 2 143.0245 -0.84
148.0872 C8H10N3+ 1 148.0869 1.88
150.1026 C8H12N3+ 1 150.1026 0.04
157.0531 C7H10ClN2+ 1 157.0527 2.68
169.0402 C7H8ClN3+ 2 169.0401 0.58
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.023 2070606 16
53.0385 2805870.2 21
54.0338 4180885.5 32
56.0495 7166291.5 56
67.0291 2206433 17
67.0419 1966058.4 15
68.0496 4998943 39
74.9871 2047199.2 16
77.0386 1623666.2 12
78.0341 3509428 27
80.0496 4292824.5 33
81.0447 8292323 64
85.9793 5223864.5 40
86.9996 7373489.5 57
90.0105 5446296 42
91.0544 3402983.2 26
93.0448 3065023.5 24
94.0398 1780012.4 13
95.0604 18294484 143
103.0184 3706140.2 29
107.0609 4516721.5 35
114.0105 1825982.6 14
115.0058 127573280 999
116.0139 1662513.5 13
121.0763 2173712.5 17
122.0715 4715417.5 36
129.0212 6327121 49
130.0293 24024248 188
133.0635 5174373.5 40
134.0713 29512164 231
135.0791 42987400 336
141.0214 6335557 49
142.0294 12074590 94
143.0244 3343802.2 26
148.0872 4243477 33
150.1026 22523022 176
157.0531 2813206.2 22
169.0402 22102024 173
//
