ACCESSION: MSBNK-Eawag-EQ417303
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-cb5819f428d570cbb96d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.37
67.0291 C3H3N2+ 1 67.0291 0.72
67.054 C5H7+ 1 67.0542 -2.77
68.0495 C4H6N+ 1 68.0495 -0.15
80.0493 C5H6N+ 1 80.0495 -2.75
82.065 C5H8N+ 1 82.0651 -1.39
83.0603 C4H7N2+ 1 83.0604 -0.92
91.0542 C7H7+ 1 91.0542 -0.48
92.0495 C6H6N+ 1 92.0495 0.5
93.0573 C6H7N+ 1 93.0573 0.52
95.0603 C5H7N2+ 1 95.0604 -0.61
106.0652 C7H8N+ 1 106.0651 0.37
107.0607 C6H7N2+ 1 107.0604 2.65
108.0557 C5H6N3+ 1 108.0556 0.65
108.0808 C7H10N+ 1 108.0808 0.03
109.0761 C6H9N2+ 1 109.076 0.73
116.0492 C8H6N+ 1 116.0495 -2.24
118.0526 C7H6N2+ 1 118.0525 0.1
122.0713 C6H8N3+ 1 122.0713 -0.1
123.0915 C7H11N2+ 1 123.0917 -1.08
132.0682 C8H8N2+ 1 132.0682 -0.28
133.076 C8H9N2+ 1 133.076 -0.13
150.1026 C8H12N3+ 1 150.1026 0.03
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0386 1050291.5 1
67.0291 1604216.6 2
67.054 1508531.4 2
68.0495 1484747 2
69.4472 995059.6 1
80.0493 922192.6 1
82.065 1877286 2
83.0603 8638239 12
91.0542 1247747.6 1
92.0495 4829851.5 7
93.0573 2463965 3
95.0603 2313414.8 3
106.0652 2362391.5 3
107.0607 953442.5 1
108.0557 4514396 6
108.0808 12567485 18
109.0761 4209298 6
110.0601 1290778.6 1
116.0492 974613.2 1
118.0526 4036943 5
122.0713 1350173.2 1
123.0915 940944.5 1
132.0682 2508448.5 3
133.076 28593046 41
150.1026 684609280 999
151.086 2341746.2 3
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