ACCESSION: MSBNK-Athens_Univ-AU256904
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2569
CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.1265975
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.112 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 226.1342
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00pl-0940000000-20f2800e1fd57362c272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.53
116.0492 C8H6N+ 1 116.0495 -1.96
117.0442 C7H5N2+ 1 117.0447 -4.68
117.0565 C8H7N+ 1 117.0573 -6.81
118.052 C7H6N2+ 1 118.0525 -5.07
118.0632 C8H8N+ 1 118.0651 -15.93
119.0596 C7H7N2+ 1 119.0604 -6.44
120.0627 C6[13]CH7N2+ 1 120.0643 -13.02
122.0833 C7H10N2+ 1 122.0838 -4.15
123.0908 C7H11N2+ 1 123.0917 -7.17
127.0537 C10H7+ 1 127.0542 -4.53
128.0488 C9H6N+ 1 128.0495 -5.45
128.0601 C10H8+ 1 128.0621 -15.54
129.0445 C8H5N2+ 1 129.0447 -2.11
129.0675 C10H9+ 1 129.0699 -18.47
130.0646 C9H8N+ 1 130.0651 -4.2
131.0595 C8H7N2+ 1 131.0604 -6.4
132.067 C8H8N2+ 1 132.0682 -9.3
133.075 C8H9N2+ 1 133.076 -7.47
134.0787 C7[13]CH9N2+ 1 134.0799 -9.39
139.0533 C11H7+ 1 139.0542 -6.76
140.0481 C10H6N+ 1 140.0495 -10.05
141.0553 C10H7N+ 1 141.0573 -13.96
141.0693 C11H9+ 1 141.0699 -4.08
142.0527 C9H6N2+ 1 142.0525 0.89
142.0641 C10H8N+ 1 142.0651 -7.45
143.0593 C9H7N2+ 1 143.0604 -7.33
144.0631 C8[13]CH7N2+ 1 144.0643 -8.11
144.0796 C10H10N+ 1 144.0808 -8
145.0755 C9H9N2+ 1 145.076 -3.81
146.0789 C8[13]CH9N2+ 1 146.0799 -6.98
148.0855 C8H10N3+ 1 148.0869 -9.73
149.0917 C8H11N3+ 1 149.0947 -20.57
150.1013 C8H12N3+ 1 150.1026 -8.28
152.0614 C12H8+ 1 152.0621 -4.23
153.0565 C11H7N+ 1 153.0573 -4.96
153.0664 C12H9+ 1 153.0699 -22.65
154.0643 C11H8N+ 1 154.0651 -5.59
155.0594 C10H7N2+ 1 155.0604 -6.15
156.067 C10H8N2+ 1 156.0682 -7.82
157.0748 C10H9N2+ 1 157.076 -7.56
158.0819 C10H10N2+ 1 158.0838 -12.59
158.0944 C11H12N+ 1 158.0964 -12.89
159.0905 C10H11N2+ 1 159.0917 -7.55
160.0938 C9[13]CH11N2+ 1 160.0956 -10.93
165.0688 C13H9+ 1 165.0699 -6.24
166.0645 C12H8N+ 1 166.0651 -3.7
167.0717 C12H9N+ 1 167.073 -7.35
168.068 C11H8N2+ 1 168.0682 -1.18
168.0788 C12H10N+ 1 168.0808 -11.71
169.0748 C11H9N2+ 1 169.076 -7.46
170.0819 C11H10N2+ 1 170.0838 -11.57
171.0904 C11H11N2+ 1 171.0917 -7.71
172.0941 C10[13]CH11N2+ 1 172.0956 -8.71
177.0559 C13H7N+ 1 177.0573 -7.93
179.0587 C12H7N2+ 1 179.0604 -9.4
180.0803 C13H10N+ 1 180.0808 -2.38
181.0753 C12H9N2+ 1 181.076 -4.18
182.0824 C12H10N2+ 1 182.0838 -7.75
183.0794 C11H9N3+ 1 183.0791 1.68
183.0879 C12H11N2+ 1 183.0917 -20.41
184.0861 C11H10N3+ 1 184.0869 -4.38
184.1095 C13H14N+ 1 184.1121 -13.74
185.0889 C10[13]CH10N3+ 1 185.0908 -10.39
185.1061 C12H13N2+ 1 185.1073 -6.39
186.108 C11[13]CH13N2+ 1 186.1112 -17.22
190.0635 C14H8N+ 1 190.0651 -8.3
191.0714 C14H9N+ 1 191.073 -8.34
192.0784 C14H10N+ 1 192.0808 -12.38
193.075 C13H9N2+ 1 193.076 -5.09
194.0826 C13H10N2+ 1 194.0838 -6.61
195.0867 C12[13]CH10N2+ 1 195.0878 -5.42
196.0866 C12H10N3+ 1 196.0869 -1.51
197.0938 C12H11N3+ 1 197.0947 -4.9
198.1016 C12H12N3+ 1 198.1026 -5.13
199.1086 C12H13N3+ 1 199.1104 -9.27
200.117 C12H14N3+ 1 200.1182 -5.96
205.0748 C14H9N2+ 1 205.076 -5.93
206.0831 C14H10N2+ 1 206.0838 -3.53
207.091 C14H11N2+ 1 207.0917 -3.33
208.098 C14H12N2+ 1 208.0995 -7.18
209.1061 C14H13N2+ 1 209.1073 -5.92
210.1022 C13H12N3+ 1 210.1026 -1.97
211.1068 C12[13]CH12N3+ 1 211.1065 1.47
224.1177 C14H14N3+ 1 224.1182 -2.26
225.1215 C13[13]CH14N3+ 1 225.1221 -2.67
226.1333 C14H16N3+ 1 226.1339 -2.36
227.1362 C13[13]CH16N3+ 1 227.1378 -7.14
228.1394 C12[13]C2H16N3+ 1 228.1411 -7.49
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
115.0536 6392 30
116.0492 12284 57
117.0442 3396 15
117.0565 16428 77
118.052 73464 345
118.0632 10236 48
119.0596 48768 229
120.0627 3708 17
122.0833 1100 5
123.0908 3748 17
127.0537 1476 6
128.0488 4000 18
128.0601 2204 10
129.0445 1248 5
129.0675 1088 5
130.0646 6904 32
131.0595 58520 275
132.067 51104 240
133.075 50628 238
134.0787 5352 25
139.0533 2564 12
140.0481 8988 42
141.0553 2980 14
141.0693 4320 20
142.0527 1716 8
142.0641 13440 63
143.0593 41348 194
144.0631 5792 27
144.0796 29704 139
145.0755 22748 106
146.0789 2496 11
148.0855 5696 26
149.0917 1288 6
150.1013 2624 12
152.0614 2024 9
153.0565 1616 7
153.0664 1088 5
154.0643 6648 31
155.0594 5924 27
156.067 10812 50
157.0748 9660 45
158.0819 4808 22
158.0944 2828 13
159.0905 18792 88
160.0938 2404 11
165.0688 8460 39
166.0645 9696 45
167.0717 47268 222
168.068 21540 101
168.0788 26308 123
169.0748 22120 103
170.0819 7092 33
171.0904 6556 30
172.0941 1164 5
177.0559 1244 5
179.0587 1932 9
180.0803 6528 30
181.0753 16396 77
182.0824 21864 102
183.0794 18244 85
183.0879 17688 83
184.0861 35884 168
184.1095 2348 11
185.0889 4944 23
185.1061 17344 81
186.108 2808 13
190.0635 2592 12
191.0714 7064 33
192.0784 4928 23
193.075 61236 287
194.0826 71560 336
195.0867 11136 52
196.0866 8148 38
197.0938 10132 47
198.1016 18444 86
199.1086 6704 31
200.117 2260 10
205.0748 1272 5
206.0831 5460 25
207.091 50776 238
208.098 24312 114
209.1061 32524 152
210.1022 98564 463
211.1068 23584 110
224.1177 30328 142
225.1215 6704 31
226.1333 212488 999
227.1362 32784 154
228.1394 2456 11
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