ACCESSION: MSBNK-Eawag-EQ417307
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9300000000-eacd796382f88f6ba101
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.22
52.0182 C3H2N+ 1 52.0182 -0.37
53.0386 C4H5+ 1 53.0386 -0.17
54.0338 C3H4N+ 1 54.0338 -1.36
55.029 C2H3N2+ 1 55.0291 -0.75
56.0494 C3H6N+ 1 56.0495 -1.54
63.0229 C5H3+ 1 63.0229 -0.62
64.0181 C4H2N+ 1 64.0182 -1.73
64.0307 C5H4+ 1 64.0308 -1.06
65.0386 C5H5+ 1 65.0386 0.22
66.0338 C4H4N+ 1 66.0338 -0.22
66.0464 C5H6+ 1 66.0464 -0.6
67.0291 C3H3N2+ 1 67.0291 0.15
67.0416 C4H5N+ 1 67.0417 -1.14
68.0495 C4H6N+ 1 68.0495 0.08
69.0447 C3H5N2+ 1 69.0447 0.21
77.0386 C6H5+ 1 77.0386 -0.3
78.0338 C5H4N+ 1 78.0338 0.06
79.0542 C6H7+ 1 79.0542 -0.28
80.0495 C5H6N+ 1 80.0495 0.02
81.0574 C5H7N+ 1 81.0573 1.04
81.0698 C6H9+ 1 81.0699 -0.5
82.0527 C4H6N2+ 1 82.0525 2.18
82.0652 C5H8N+ 1 82.0651 0.84
83.0605 C4H7N2+ 1 83.0604 1.29
89.0386 C7H5+ 1 89.0386 -0.28
90.0339 C6H4N+ 1 90.0338 0.37
91.0417 C6H5N+ 1 91.0417 0.56
91.0542 C7H7+ 1 91.0542 0.11
92.0368 C5H4N2+ 1 92.0369 -0.88
92.0495 C6H6N+ 1 92.0495 0
92.062 C7H8+ 1 92.0621 -0.12
93.0453 C5H5N2+ NA 93.0447 6.45
93.0574 C6H7N+ 1 93.0573 0.6
94.0652 C6H8N+ 1 94.0651 0.95
95.0602 C5H7N2+ 1 95.0604 -1.81
96.0684 C5H8N2+ 1 96.0682 1.66
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 0
106.0652 C7H8N+ 1 106.0651 0.23
107.0606 C6H7N2+ 1 107.0604 2.15
107.0729 C7H9N+ 1 107.073 -0.58
108.0556 C5H6N3+ 1 108.0556 0.22
108.0808 C7H10N+ 1 108.0808 0.24
116.0496 C8H6N+ 1 116.0495 1.44
117.0447 C7H5N2+ 1 117.0447 -0.4
117.0575 C8H7N+ 1 117.0573 1.54
118.0525 C7H6N2+ 1 118.0525 -0.09
131.0604 C8H7N2+ 1 131.0604 0.27
132.0681 C8H8N2+ 1 132.0682 -0.51
133.076 C8H9N2+ 1 133.076 -0.47
134.0713 C7H8N3+ 1 134.0713 0.38
148.0873 C8H10N3+ 1 148.0869 2.32
150.1021 C8H12N3+ 1 150.1026 -3.02
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.0229 1302075.5 20
52.0182 1090369.2 17
53.0022 1178437.9 18
53.0386 5414657.5 86
54.0338 1288429.5 20
55.029 1845184 29
56.0494 559055.1 8
63.0229 2737030.2 43
64.0181 688522.8 10
64.0307 1122349.9 17
65.0386 50822360 809
66.0338 3848979.8 61
66.0464 6159444.5 98
67.0291 62711360 999
67.0416 6751471 107
67.0542 2166021 34
67.9891 435089.3 6
68.0495 5065388.5 80
69.0447 1113730.6 17
69.4464 776044.4 12
77.0386 3752855.8 59
78.0338 2832856.2 45
79.0542 18925114 301
80.0495 8139628.5 129
81.0574 2192610.5 34
81.0698 3591378.2 57
82.0527 842927.5 13
82.0652 1409948.8 22
83.0605 1978419.6 31
89.0386 9433855 150
90.0339 1491214.2 23
91.0417 13575967 216
91.0542 10185553 162
92.0368 760258.1 12
92.0495 9192665 146
92.062 464204.7 7
93.0453 2408995 38
93.0574 45685672 727
94.0652 1493585.8 23
95.0492 9963784 158
95.0602 4289153 68
96.0443 3959497 63
96.0684 1467294.4 23
104.0494 2100719.2 33
105.0447 6463707 102
106.0652 8138365 129
107.0606 1275685.6 20
107.0729 1535458.4 24
108.0556 1131253.5 18
108.0808 4409182 70
109.0524 804263.8 12
110.0604 898317.2 14
116.0496 3494378.5 55
117.0447 2379425.8 37
117.0575 1090366.5 17
118.0525 46729684 744
124.0762 749296.2 11
131.0604 14224714 226
132.0681 7953312.5 126
133.076 4107000.2 65
134.061 783501.1 12
134.0713 1917197.2 30
148.0873 1467468.5 23
150.1021 1935991.2 30
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