ACCESSION: MSBNK-UFZ-WANA0111237762PH
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-056u-4940000000-cf67e9382cca79b37ef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.56
67.0541 C5H7+ 1 67.0542 -2.13
68.0493 C4H6N+ 1 68.0495 -2.56
77.0385 C6H5+ 1 77.0386 -0.81
79.0542 C6H7+ 1 79.0542 -0.45
80.0494 C5H6N+ 1 80.0495 -0.49
81.0698 C6H9+ 1 81.0699 -0.69
82.0651 C5H8N+ 1 82.0651 -0.45
83.0603 C4H7N2+ 1 83.0604 -0.77
84.0808 C5H10N+ 1 84.0808 0.57
89.0388 C7H5+ 1 89.0386 2.26
91.0542 C7H7+ 1 91.0542 0.1
92.0495 C6H6N+ 1 92.0495 0.12
92.062 C7H8+ 1 92.0621 -0.41
93.0573 C6H7N+ 1 93.0573 -0.13
94.0651 C6H8N+ 1 94.0651 -0.06
104.0495 C7H6N+ 1 104.0495 0.1
105.0448 C6H5N2+ 1 105.0447 0.77
106.0651 C7H8N+ 1 106.0651 0.16
107.0602 C6H7N2+ 1 107.0604 -1.67
107.0728 C7H9N+ 1 107.073 -1.48
108.0681 C6H8N2+ 1 108.0682 -0.53
108.0808 C7H10N+ 1 108.0808 -0.06
109.076 C6H9N2+ 1 109.076 0.03
109.0888 C7H11N+ 1 109.0886 2.17
115.0548 C9H7+ 1 115.0542 4.57
116.0494 C8H6N+ 1 116.0495 -0.37
117.0445 C7H5N2+ 1 117.0447 -2.23
117.0573 C8H7N+ 1 117.0573 -0.11
118.0525 C7H6N2+ 1 118.0525 -0.15
118.0651 C8H8N+ 1 118.0651 -0.24
119.0603 C7H7N2+ 1 119.0604 -0.22
123.0917 C7H11N2+ 1 123.0917 0.16
128.0494 C9H6N+ 1 128.0495 -0.3
130.0652 C9H8N+ 1 130.0651 0.53
131.0604 C8H7N2+ 1 131.0604 0.08
132.0683 C8H8N2+ 1 132.0682 0.43
133.076 C8H9N2+ 1 133.076 -0.14
141.07 C11H9+ 1 141.0699 1.09
142.065 C10H8N+ 1 142.0651 -0.63
143.0604 C9H7N2+ 1 143.0604 0.03
143.0726 C10H9N+ 1 143.073 -2.76
144.0559 C8H6N3+ 1 144.0556 1.95
144.0808 C10H10N+ 1 144.0808 0.22
145.076 C9H9N2+ 1 145.076 -0.29
148.0869 C8H10N3+ 1 148.0869 -0.06
156.0683 C10H8N2+ 1 156.0682 0.93
156.0802 C11H10N+ 1 156.0808 -3.98
157.0761 C10H9N2+ 1 157.076 0.24
158.0965 C11H12N+ 1 158.0964 0.4
159.0917 C10H11N2+ 1 159.0917 0.03
165.0699 C13H9+ 1 165.0699 0.01
167.0605 C11H7N2+ 1 167.0604 0.78
167.0729 C12H9N+ 1 167.073 -0.33
168.0682 C11H8N2+ 1 168.0682 0.24
168.0808 C12H10N+ 1 168.0808 -0.14
169.0761 C11H9N2+ 1 169.076 0.24
170.084 C11H10N2+ 1 170.0838 1.05
171.0919 C11H11N2+ 1 171.0917 1.41
181.0763 C12H9N2+ 1 181.076 1.42
182.0837 C12H10N2+ 1 182.0838 -0.68
182.0967 C13H12N+ 1 182.0964 1.23
183.0792 C11H9N3+ 1 183.0791 0.51
183.0918 C12H11N2+ 1 183.0917 0.5
184.087 C11H10N3+ 1 184.0869 0.18
184.1125 C13H14N+ 1 184.1121 2.14
185.1074 C12H13N2+ 1 185.1073 0.17
191.0731 C14H9N+ 1 191.073 0.65
192.0809 C14H10N+ 1 192.0808 0.41
193.0762 C13H9N2+ 1 193.076 1.07
193.0887 C14H11N+ 1 193.0886 0.26
194.0839 C13H10N2+ 1 194.0838 0.44
196.0872 C12H10N3+ 1 196.0869 1.39
197.0945 C12H11N3+ 1 197.0947 -1.08
198.1027 C12H12N3+ 1 198.1026 0.62
199.1097 C12H13N3+ 1 199.1104 -3.36
199.1234 C13H15N2+ 1 199.123 2.37
207.0918 C14H11N2+ 1 207.0917 0.72
208.0995 C14H12N2+ 1 208.0995 -0.16
209.1073 C14H13N2+ 1 209.1073 0.07
210.1026 C13H12N3+ 1 210.1026 0.09
211.1105 C13H13N3+ 1 211.1104 0.53
224.118 C14H14N3+ 1 224.1182 -1.12
226.1339 C14H16N3+ 1 226.1339 -0.08
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
65.0384 335418.1 47
67.0541 424409.5 59
68.0493 228032.3 32
77.0385 382475.1 53
79.0542 624027.1 88
80.0494 334757.4 47
81.0698 477171.7 67
82.0651 252280 35
83.0603 52153.4 7
84.0808 140794.2 19
89.0388 43537.3 6
91.0542 1522575.9 214
92.0495 1031984.9 145
92.062 223214.3 31
93.0573 3293128.5 464
94.0651 304054.6 42
104.0495 208906.7 29
105.0448 208822.5 29
106.0651 1665653.8 235
107.0602 79579.4 11
107.0728 87283.2 12
108.0681 360776.3 50
108.0808 3555779.8 501
109.076 250036.8 35
109.0888 85017.6 12
115.0548 75654.1 10
116.0494 439468.2 62
117.0445 62998.8 8
117.0573 285410.8 40
118.0525 1062946.4 150
118.0651 520495 73
119.0603 1533139.6 216
123.0917 160219.9 22
128.0494 42145.8 5
130.0652 57452.4 8
131.0604 446657.1 63
132.0683 681176.8 96
133.076 1625157 229
141.07 40838.4 5
142.065 233982 33
143.0604 646673.6 91
143.0726 52524.9 7
144.0559 51601.6 7
144.0808 884819.6 124
145.076 330277.8 46
148.0869 30475.8 4
156.0683 54268 7
156.0802 33281.6 4
157.0761 117847.4 16
158.0965 44842.9 6
159.0917 386347.6 54
165.0699 49351.8 6
167.0605 79996.8 11
167.0729 225766.8 31
168.0682 122421.5 17
168.0808 310568.4 43
169.0761 179871 25
170.084 53851.8 7
171.0919 68396.2 9
181.0763 92413.4 13
182.0837 147213.6 20
182.0967 45669.7 6
183.0792 116231.4 16
183.0918 170541.6 24
184.087 535286.1 75
184.1125 33773.5 4
185.1074 395522.3 55
191.0731 31880.6 4
192.0809 45292.6 6
193.0762 177286.6 25
193.0887 40084.6 5
194.0839 612145.6 86
196.0872 56638.4 7
197.0945 103254.5 14
198.1027 223660.1 31
199.1097 59181.6 8
199.1234 62151.1 8
207.0918 259515.5 36
208.0995 213500 30
209.1073 593057.2 83
210.1026 973507.4 137
211.1105 238166.3 33
224.118 302655.9 42
226.1339 7077413.5 999
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