ACCESSION: MSBNK-UFZ-WANA0111213166PH
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.12659748
CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS
121552-61-2
CH$LINK: CHEBI
4045
CH$LINK: KEGG
C10914
CH$LINK: PUBCHEM
CID:86367
CH$LINK: INCHIKEY
HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77885
CH$LINK: COMPTOX
DTXSID1032359
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.275 min
MS$FOCUSED_ION: BASE_PEAK 226.1345
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33125074
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-004i-2790000000-dae535564f77beee4a83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.68
67.0541 C5H7+ 1 67.0542 -2.36
68.0493 C4H6N+ 1 68.0495 -2.79
77.0385 C6H5+ 1 77.0386 -0.81
79.0542 C6H7+ 1 79.0542 -0.36
80.0494 C5H6N+ 1 80.0495 -0.39
81.0698 C6H9+ 1 81.0699 -0.6
82.0651 C5H8N+ 1 82.0651 -0.26
83.0603 C4H7N2+ 1 83.0604 -0.4
84.0807 C5H10N+ 1 84.0808 -1.33
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.13
92.0621 C7H8+ 1 92.0621 0.67
93.0573 C6H7N+ 1 93.0573 -0.05
94.0652 C6H8N+ 1 94.0651 0.91
104.0495 C7H6N+ 1 104.0495 0.17
105.0446 C6H5N2+ 1 105.0447 -1.26
106.0651 C7H8N+ 1 106.0651 -0.06
107.0606 C6H7N2+ 1 107.0604 1.89
107.0728 C7H9N+ 1 107.073 -1.48
108.0681 C6H8N2+ 1 108.0682 -0.6
108.0808 C7H10N+ 1 108.0808 0.01
109.076 C6H9N2+ 1 109.076 -0.32
109.0886 C7H11N+ 1 109.0886 -0.13
116.0495 C8H6N+ 1 116.0495 0.02
117.0572 C8H7N+ 1 117.0573 -0.63
118.0526 C7H6N2+ 1 118.0525 0.11
118.0651 C8H8N+ 1 118.0651 -0.17
119.0604 C7H7N2+ 1 119.0604 -0.09
123.0916 C7H11N2+ 1 123.0917 -0.77
131.0604 C8H7N2+ 1 131.0604 0.08
132.0682 C8H8N2+ 1 132.0682 0.2
133.076 C8H9N2+ 1 133.076 -0.14
142.065 C10H8N+ 1 142.0651 -0.63
143.0604 C9H7N2+ 1 143.0604 -0.07
144.0808 C10H10N+ 1 144.0808 0.22
145.0762 C9H9N2+ 1 145.076 0.97
155.0605 C10H7N2+ 1 155.0604 1.04
157.0758 C10H9N2+ 1 157.076 -1.61
158.0964 C11H12N+ 1 158.0964 0.02
159.0916 C10H11N2+ 1 159.0917 -0.16
167.0603 C11H7N2+ 1 167.0604 -0.5
167.073 C12H9N+ 1 167.073 0.58
168.0687 C11H8N2+ 1 168.0682 2.87
168.0808 C12H10N+ 1 168.0808 -0.05
169.0761 C11H9N2+ 1 169.076 0.69
170.0836 C11H10N2+ 1 170.0838 -1.19
171.0916 C11H11N2+ 1 171.0917 -0.47
181.0759 C12H9N2+ 1 181.076 -0.77
182.0841 C12H10N2+ 1 182.0838 1.16
182.0967 C13H12N+ 1 182.0964 1.4
183.0793 C11H9N3+ 1 183.0791 0.93
183.0917 C12H11N2+ 1 183.0917 0.33
184.087 C11H10N3+ 1 184.0869 0.27
185.1073 C12H13N2+ 1 185.1073 0.01
192.0809 C14H10N+ 1 192.0808 0.49
193.0762 C13H9N2+ 1 193.076 1.07
194.0839 C13H10N2+ 1 194.0838 0.28
197.0947 C12H11N3+ 1 197.0947 -0.23
198.1022 C12H12N3+ 1 198.1026 -1.92
199.1106 C12H13N3+ 1 199.1104 1.24
207.0915 C14H11N2+ 1 207.0917 -0.75
208.0996 C14H12N2+ 1 208.0995 0.43
209.1073 C14H13N2+ 1 209.1073 0
210.1026 C13H12N3+ 1 210.1026 0.16
211.1106 C13H13N3+ 1 211.1104 0.82
224.1184 C14H14N3+ 1 224.1182 0.65
226.1338 C14H16N3+ 1 226.1339 -0.22
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
65.0384 108827.9 8
67.0541 188137.7 15
68.0493 96223.8 7
77.0385 83823.4 6
79.0542 191670 15
80.0494 132352.8 10
81.0698 192379.7 15
82.0651 125694 10
83.0603 31145.4 2
84.0807 66837.9 5
91.0542 562867.1 45
92.0495 508322.7 41
92.0621 86391.4 7
93.0573 1244525.9 101
94.0652 132529.4 10
104.0495 59180.7 4
105.0446 53648 4
106.0651 834885.1 68
107.0606 72850 5
107.0728 40716.8 3
108.0681 173562.8 14
108.0808 2430980.8 198
109.076 150868.3 12
109.0886 100586.9 8
116.0495 229066.8 18
117.0572 135583 11
118.0526 426904.5 34
118.0651 314143.1 25
119.0604 889626 72
123.0916 144121.6 11
131.0604 195945.7 15
132.0682 279701.8 22
133.076 1312419.5 107
142.065 133993.8 10
143.0604 320163.8 26
144.0808 748803.1 61
145.0762 194573 15
155.0605 21380.6 1
157.0758 42217.1 3
158.0964 46486.9 3
159.0916 315750.9 25
167.0603 32041.8 2
167.073 118846 9
168.0687 40160.2 3
168.0808 171160.8 13
169.0761 120974.7 9
170.0836 55435.4 4
171.0916 41855.5 3
181.0759 31834.5 2
182.0841 53694.4 4
182.0967 49872.7 4
183.0793 31984.1 2
183.0917 124221.6 10
184.087 446166.8 36
185.1073 406103.9 33
192.0809 34778.8 2
193.0762 66584.8 5
194.0839 320511.3 26
197.0947 55226.3 4
198.1022 124950.3 10
199.1106 24050.8 1
207.0915 100802.2 8
208.0996 135036.1 11
209.1073 604367.2 49
210.1026 650772.4 53
211.1106 210121 17
224.1184 138166.1 11
226.1338 12249984 999
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