ACCESSION: MSBNK-Eawag-EQ417304
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-0df09015547967b2c17c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.6
66.0338 C4H4N+ 1 66.0338 -0.45
67.0291 C3H3N2+ 1 67.0291 -0.08
67.0542 C5H7+ 1 67.0542 -0.38
68.0495 C4H6N+ 1 68.0495 0.3
79.0542 C6H7+ 1 79.0542 -0.86
80.0493 C5H6N+ 1 80.0495 -1.7
81.07 C6H9+ 1 81.0699 2.04
82.0652 C5H8N+ 1 82.0651 0.47
83.0604 C4H7N2+ 1 83.0604 -0.27
91.0542 C7H7+ 1 91.0542 -0.56
92.0495 C6H6N+ 1 92.0495 -0.17
93.0574 C6H7N+ 1 93.0573 0.76
95.0603 C5H7N2+ 1 95.0604 -0.45
105.0449 C6H5N2+ 1 105.0447 1.52
106.0651 C7H8N+ 1 106.0651 -0.06
107.0605 C6H7N2+ 1 107.0604 1.51
108.0556 C5H6N3+ 1 108.0556 -0.13
108.0807 C7H10N+ 1 108.0808 -0.53
109.076 C6H9N2+ 1 109.076 0.03
116.0494 C8H6N+ 1 116.0495 -0.73
117.0449 C7H5N2+ 1 117.0447 1.36
117.057 C8H7N+ 1 117.0573 -2.83
118.0525 C7H6N2+ 1 118.0525 -0.22
122.0709 C6H8N3+ 1 122.0713 -2.92
123.0915 C7H11N2+ 1 123.0917 -1.2
131.0603 C8H7N2+ 1 131.0604 -0.54
132.0682 C8H8N2+ 1 132.0682 -0.28
133.076 C8H9N2+ 1 133.076 -0.36
148.0869 C8H10N3+ 1 148.0869 -0.46
149.0945 C8H11N3+ 1 149.0947 -1.34
150.1026 C8H12N3+ 1 150.1026 0.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 7477015.5 16
66.0338 926578.4 1
67.0291 8470444 18
67.0542 5770442 12
68.0495 5370445 11
69.4464 871155.6 1
79.0542 4898911 10
80.0493 4671129 10
81.07 2533144 5
82.0652 4941084 10
83.0604 20688334 44
91.0542 4676736.5 10
92.0495 17299604 37
93.0574 14373489 30
95.0603 7779248 16
105.0449 1358351.5 2
106.0651 17810764 38
107.0605 3316634 7
108.0556 10455464 22
108.0807 35063016 75
109.076 10104859 21
110.0601 5131310 11
116.0494 4724453.5 10
117.0449 1272556 2
117.057 1142342.8 2
118.0525 25839834 55
122.0709 3300971.8 7
123.0915 1531534.4 3
124.0756 2400455.8 5
131.0603 1797021.2 3
132.0682 14253977 30
133.076 74512624 160
134.0601 2826428.5 6
135.0553 2186259 4
148.0869 1380792.9 2
149.0945 949684.3 2
150.1026 464073984 999
151.0865 5321293 11
//
