ACCESSION: MSBNK-Eawag-EQ417309
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-2eebe65f62db44826190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.91
51.023 C4H3+ 1 51.0229 0.98
52.0182 C3H2N+ 1 52.0182 -0.3
53.0386 C4H5+ 1 53.0386 0.33
54.0338 C3H4N+ 1 54.0338 -0.79
54.0463 C4H6+ 1 54.0464 -1.76
55.029 C2H3N2+ 1 55.0291 -0.82
62.015 C5H2+ 1 62.0151 -1.69
63.0229 C5H3+ 1 63.0229 -0.19
64.0181 C4H2N+ 1 64.0182 -0.78
64.0307 C5H4+ 1 64.0308 -0.58
65.0259 C4H3N+ 1 65.026 -1.26
65.0386 C5H5+ 1 65.0386 0.22
66.0339 C4H4N+ 1 66.0338 0.82
66.0464 C5H6+ 1 66.0464 0.32
67.0291 C3H3N2+ 1 67.0291 0.15
67.0416 C4H5N+ 1 67.0417 -0.8
68.0495 C4H6N+ 1 68.0495 0.53
77.0385 C6H5+ 1 77.0386 -1.09
78.0338 C5H4N+ 1 78.0338 -0.82
79.0542 C6H7+ 1 79.0542 -0.76
80.0494 C5H6N+ 1 80.0495 -1.51
89.0387 C7H5+ 1 89.0386 1.18
90.0338 C6H4N+ 1 90.0338 -0.82
91.0417 C6H5N+ 1 91.0417 0.22
91.0543 C7H7+ 1 91.0542 0.53
92.0369 C5H4N2+ 1 92.0369 0.11
92.0495 C6H6N+ 1 92.0495 0.33
93.0573 C6H7N+ 1 93.0573 0.03
95.0602 C5H7N2+ 1 95.0604 -1.81
104.0496 C7H6N+ 1 104.0495 0.95
105.0448 C6H5N2+ 1 105.0447 1.09
106.0649 C7H8N+ 1 106.0651 -2.22
117.0446 C7H5N2+ 1 117.0447 -0.98
118.0522 C7H6N2+ 1 118.0525 -2.68
131.0603 C8H7N2+ 1 131.0604 -0.54
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0152 2504017.5 64
51.023 8881900 230
52.0182 2248111 58
53.0022 2990492.8 77
53.0386 5544439 143
53.9974 545669.9 14
54.0338 1640245.8 42
54.0463 1176218.8 30
55.029 1319377.4 34
62.015 1053842.5 27
63.0229 10597150 274
64.0181 1418116.9 36
64.0307 4648970.5 120
65.0259 1158482.4 30
65.0386 18506272 479
66.0339 2418508.2 62
66.0464 7979452 206
67.0291 38573864 999
67.0416 6460018 167
67.9891 613482.5 15
68.0495 2085539.6 54
77.0385 3535523.2 91
78.0338 3018387.5 78
79.0542 2736203 70
80.0494 4507958 116
89.0387 1848364.9 47
90.0338 1218024.8 31
91.0417 7724644 200
91.0543 2742836.2 71
92.0369 960709.4 24
92.0495 6255228.5 162
93.0573 7146281 185
95.0491 6650308.5 172
95.0602 1710095.8 44
96.0443 2211073.8 57
104.0496 3082912.2 79
105.0448 3419467.2 88
106.0649 1054370.5 27
117.0446 943758.6 24
118.0522 2312630.5 59
131.0603 3508737 90
//
