ACCESSION: MSBNK-Eawag-EQ417306
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4173
CH$NAME: Cyprodinil-TP CGA 249287
CH$NAME: 4-Cyclopropyl-6-methyl-2-pyrimidinamine
CH$NAME: 4-cyclopropyl-6-methylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11N3
CH$EXACT_MASS: 149.0953
CH$SMILES: CC1=NC(N)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C8H11N3/c1-5-4-7(6-2-3-6)11-8(9)10-5/h4,6H,2-3H2,1H3,(H2,9,10,11)
CH$LINK: CAS
92238-61-4
CH$LINK: PUBCHEM
CID:13672658
CH$LINK: INCHIKEY
KPMMRZPKAYBHME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14656075
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 2.394 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 150.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1026
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 2.99.1
PK$SPLASH: splash10-014i-8900000000-f96cf7c486fe4e1984b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.05
54.0339 C3H4N+ 1 54.0338 1.47
55.0291 C2H3N2+ 1 55.0291 -0.13
56.0495 C3H6N+ 1 56.0495 1.04
65.0386 C5H5+ 1 65.0386 -0.13
66.0339 C4H4N+ 1 66.0338 0.59
66.0464 C5H6+ 1 66.0464 -0.6
67.0291 C3H3N2+ 1 67.0291 -0.19
67.0417 C4H5N+ 1 67.0417 0.23
67.0542 C5H7+ 1 67.0542 -0.61
68.0494 C4H6N+ 1 68.0495 -0.71
69.0449 C3H5N2+ 1 69.0447 2.53
77.0384 C6H5+ 1 77.0386 -1.98
78.0338 C5H4N+ 1 78.0338 0.26
79.0542 C6H7+ 1 79.0542 0.01
80.0494 C5H6N+ 1 80.0495 -0.46
81.0573 C5H7N+ 1 81.0573 -0.28
81.0698 C6H9+ 1 81.0699 -0.41
82.0651 C5H8N+ 1 82.0651 -0.09
83.0604 C4H7N2+ 1 83.0604 0.09
89.0386 C7H5+ 1 89.0386 -0.2
90.0341 C6H4N+ 1 90.0338 3.59
91.0417 C6H5N+ 1 91.0417 0.81
91.0543 C7H7+ 1 91.0542 0.36
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 0.27
94.0652 C6H8N+ 1 94.0651 0.87
95.0604 C5H7N2+ 1 95.0604 -0.12
104.0494 C7H6N+ 1 104.0495 -0.37
105.0447 C6H5N2+ 1 105.0447 0.22
106.0651 C7H8N+ 1 106.0651 0.16
107.0605 C6H7N2+ 1 107.0604 1.08
107.0729 C7H9N+ 1 107.073 -0.58
108.0556 C5H6N3+ 1 108.0556 0.15
108.0807 C7H10N+ 1 108.0808 -0.25
109.076 C6H9N2+ 1 109.076 -0.32
109.0883 C7H11N+ 1 109.0886 -2.72
116.0495 C8H6N+ 1 116.0495 0.33
117.0448 C7H5N2+ 1 117.0447 0.26
117.0572 C8H7N+ 1 117.0573 -1.27
118.0525 C7H6N2+ 1 118.0525 -0.29
122.0713 C6H8N3+ 1 122.0713 -0.04
123.079 C6H9N3+ 1 123.0791 -0.56
123.0916 C7H11N2+ 1 123.0917 -0.89
131.0604 C8H7N2+ 1 131.0604 0.51
132.0682 C8H8N2+ 1 132.0682 -0.05
133.076 C8H9N2+ 1 133.076 -0.24
134.0714 C7H8N3+ 1 134.0713 0.95
148.087 C8H10N3+ 1 148.0869 0.26
150.1026 C8H12N3+ 1 150.1026 0.13
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 593928.6 8
53.0386 2017319.9 27
54.0339 730373.2 9
55.0291 1380573.8 18
56.0495 998273.8 13
65.0386 43065500 585
66.0339 3877455.8 52
66.0464 1555493.9 21
67.0291 43923616 597
67.0417 3171065.2 43
67.0542 5831782.5 79
68.0494 5699925.5 77
69.0449 898338.6 12
77.0384 1843047.4 25
78.0338 1053446.4 14
79.0542 22177132 301
80.0494 9016564 122
81.0573 1504341.6 20
81.0698 7258640 98
82.0651 4764962.5 64
83.0604 10808238 146
89.0386 5329257.5 72
90.0341 944850.9 12
91.0417 2743834.5 37
91.0543 14672514 199
92.0495 22711710 308
93.0448 1849488.6 25
93.0573 48545152 660
94.0652 1436921.4 19
95.0491 3935273.8 53
95.0604 10156483 138
96.0444 3805994.8 51
104.0494 1472824.6 20
105.0447 4141484.8 56
106.0651 23703848 322
107.0605 3015773.8 41
107.0729 1079746.8 14
108.0556 8318932.5 113
108.0807 22615622 307
109.076 4028245.8 54
109.0883 830598.6 11
110.0601 4388156 59
116.0495 9232069 125
117.0448 2595357.8 35
117.0572 2093838.6 28
118.0525 73452864 999
122.0713 636144.6 8
123.079 1076865.8 14
123.0916 824202.1 11
124.0759 2474642.8 33
131.0604 8768907 119
132.0682 23136696 314
133.076 35886476 488
134.0599 3457468 47
134.0714 2297712.5 31
135.0553 1889103 25
148.087 1679658 22
150.1026 48373720 657
151.0869 1427447 19
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