ACCESSION: MSBNK-Eawag-EQ417308
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-cd389fa1b21fa50908ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.67
51.023 C4H3+ 1 51.0229 0.9
52.0182 C3H2N+ 1 52.0182 -0.15
53.0386 C4H5+ 1 53.0386 0.04
54.0338 C3H4N+ 1 54.0338 0.27
54.0464 C4H6+ 1 54.0464 0.36
55.0291 C2H3N2+ 1 55.0291 -0.34
56.0495 C3H6N+ 1 56.0495 0.7
63.0229 C5H3+ 1 63.0229 0.29
64.0182 C4H2N+ 1 64.0182 0.77
64.0308 C5H4+ 1 64.0308 0.37
65.0386 C5H5+ 1 65.0386 0.22
66.0338 C4H4N+ 1 66.0338 -0.1
66.0464 C5H6+ 1 66.0464 0.32
67.0291 C3H3N2+ 1 67.0291 0.26
67.0416 C4H5N+ 1 67.0417 -0.46
68.0494 C4H6N+ 1 68.0495 -0.48
69.0449 C3H5N2+ 1 69.0447 1.97
77.0386 C6H5+ 1 77.0386 0
78.0338 C5H4N+ 1 78.0338 -0.33
79.0542 C6H7+ 1 79.0542 -0.28
80.0495 C5H6N+ 1 80.0495 0.4
81.0573 C5H7N+ 1 81.0573 0.28
81.0698 C6H9+ 1 81.0699 -1.35
82.0526 C4H6N2+ 1 82.0525 0.88
83.0602 C4H7N2+ 1 83.0604 -2.02
89.0385 C7H5+ 1 89.0386 -0.54
90.0339 C6H4N+ 1 90.0338 1.22
91.0417 C6H5N+ 1 91.0417 0.39
91.0542 C7H7+ 1 91.0542 -0.56
92.037 C5H4N2+ 1 92.0369 1.36
92.0496 C6H6N+ 1 92.0495 0.91
93.0449 C5H5N2+ 1 93.0447 1.61
93.0574 C6H7N+ 1 93.0573 0.68
95.0601 C5H7N2+ 1 95.0604 -2.37
96.0682 C5H8N2+ 1 96.0682 0.23
104.0495 C7H6N+ 1 104.0495 -0.22
105.0447 C6H5N2+ 1 105.0447 -0.07
106.0651 C7H8N+ 1 106.0651 0.16
108.0809 C7H10N+ 1 108.0808 1.02
117.0447 C7H5N2+ 1 117.0447 0.06
118.0525 C7H6N2+ 1 118.0525 -0.09
131.0605 C8H7N2+ 1 131.0604 0.62
132.0684 C8H8N2+ 1 132.0682 1.46
134.0713 C7H8N3+ 1 134.0713 0.49
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.015 627926.9 9
51.023 5276413.5 80
52.0182 1137423.2 17
53.0023 1987917.4 30
53.0386 7856088.5 120
54.0338 1709670.5 26
54.0464 973904.6 14
55.0291 2029226.9 31
56.0495 519453.6 7
63.0229 7760764.5 118
64.0182 1649792.4 25
64.0308 4333038.5 66
65.0261 919479.9 14
65.0386 36173888 553
66.0338 3246760.2 49
66.0464 10378907 158
67.0291 65259236 999
67.0416 9202124 140
67.054 1000498.9 15
67.9893 729161.8 11
68.0494 3200610 48
69.0449 970500.9 14
77.0386 5809642 88
78.0338 3875882.8 59
79.0542 7301629 111
80.0495 6591957.5 100
81.0573 2032133.2 31
81.0698 905479.7 13
82.0526 909218.8 13
83.0602 843972.1 12
89.0385 5725971.5 87
90.0339 1807273.8 27
91.0417 17225150 263
91.0542 6382554 97
92.037 1143612.1 17
92.0496 6860210.5 105
93.0449 1400087.1 21
93.0574 26390298 403
95.0492 11476801 175
95.0601 3244749 49
96.0443 3408214.8 52
96.0682 998155.9 15
104.0495 3787891 57
105.0447 6174166.5 94
106.0651 3125629.8 47
108.0809 803246.8 12
109.0519 664583.9 10
117.0447 2016430 30
118.0525 13948597 213
131.0605 10225280 156
132.0684 1201428.1 18
134.0713 469111.8 7
//
