ACCESSION: MSBNK-Athens_Univ-AU256905
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.103 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$FOCUSED_ION: BASE_PEAK 226.1345
MS$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: splash10-00lu-0910000000-b80728988cfb69f9c1d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0447 C9H6+ 1 114.0464 -14.71
115.0415 C8H5N+ 1 115.0417 -1.03
115.0533 C9H7+ 1 115.0542 -7.98
116.0377 C7H4N2+ 1 116.0369 7.15
116.049 C8H6N+ 1 116.0495 -4.31
117.0443 C7H5N2+ 1 117.0447 -3.43
117.0564 C8H7N+ 1 117.0573 -7.62
118.0518 C7H6N2+ 1 118.0525 -6.04
119.0593 C7H7N2+ 1 119.0604 -9.34
120.0625 C6[13]CH7N2+ 1 120.0643 -15.19
120.079 C8H10N+ 1 120.0808 -14.7
121.0756 C7H9N2+ 1 121.076 -3.87
122.0835 C7H10N2+ 1 122.0838 -2.99
126.046 C10H6+ 1 126.0464 -3.25
127.0534 C10H7+ 1 127.0542 -6.81
128.0487 C9H6N+ 1 128.0495 -5.86
128.0606 C10H8+ 1 128.0621 -11.16
129.0447 C8H5N2+ 1 129.0447 -0.13
129.0548 C9H7N+ 1 129.0573 -19.47
129.0684 C10H9+ 1 129.0699 -11.74
130.0504 C8H6N2+ 1 130.0525 -16.15
130.0638 C9H8N+ 1 130.0651 -10.31
131.0595 C8H7N2+ 1 131.0604 -6.69
132.0667 C8H8N2+ 1 132.0682 -11.44
133.074 C8H9N2+ 1 133.076 -15.14
134.0702 C7H8N3+ 1 134.0713 -8.14
138.0447 C11H6+ 1 138.0464 -12.62
139.0534 C11H7+ 1 139.0542 -6.07
140.0486 C10H6N+ 1 140.0495 -6.28
141.0559 C10H7N+ 1 141.0573 -9.78
141.0678 C11H9+ 1 141.0699 -14.44
142.0527 C9H6N2+ 1 142.0525 1.11
142.0643 C10H8N+ 1 142.0651 -6.05
143.0596 C9H7N2+ 1 143.0604 -5.69
143.0698 C10H9N+ 1 143.073 -22.15
144.0575 C8H6N3+ 1 144.0556 13.1
144.0653 C8[13]CH7N2+ 1 144.0643 6.75
144.0793 C10H10N+ 1 144.0808 -10.21
145.0747 C9H9N2+ 1 145.076 -9.37
146.0766 C8[13]CH9N2+ 1 146.0799 -22.73
147.0795 C8H9N3+ 1 147.0791 2.48
148.0853 C8H10N3+ 1 148.0869 -11.1
149.0892 C7[13]CH10N3+ 1 149.0908 -10.62
150.0453 C12H6+ 1 150.0464 -7.33
150.104 C8H12N3+ 1 150.1026 9.44
151.0526 C12H7+ 1 151.0542 -10.56
152.0492 C11H6N+ 1 152.0495 -2
152.0607 C12H8+ 1 152.0621 -8.99
153.0562 C11H7N+ 1 153.0573 -7.01
154.0639 C11H8N+ 1 154.0651 -7.74
155.0597 C10H7N2+ 1 155.0604 -4.57
156.0669 C10H8N2+ 1 156.0682 -8.26
157.0742 C10H9N2+ 1 157.076 -11.34
158.0722 C9H8N3+ 1 158.0713 6.16
158.0812 C10H10N2+ 1 158.0838 -16.83
159.0905 C10H11N2+ 1 159.0917 -7.2
160.0924 C9[13]CH11N2+ 1 160.0956 -19.56
163.0525 C13H7+ 1 163.0542 -10.31
164.0476 C12H6N+ 1 164.0495 -11.35
164.0604 C13H8+ 1 164.0621 -9.85
165.0563 C12H7N+ 1 165.0573 -5.81
165.0685 C13H9+ 1 165.0699 -8.36
166.0641 C12H8N+ 1 166.0651 -5.91
167.0719 C12H9N+ 1 167.073 -6.43
168.0684 C11H8N2+ 1 168.0682 1.17
169.0747 C11H9N2+ 1 169.076 -8.02
170.0791 C10[13]CH9N2+ 1 170.0799 -4.93
171.0799 C10H9N3+ 1 171.0791 4.58
171.0901 C11H11N2+ 1 171.0917 -9.43
172.0881 C10H10N3+ 1 172.0869 6.6
172.098 C10[13]CH11N2+ 1 172.0956 13.92
177.0563 C13H7N+ 1 177.0573 -5.39
178.0625 C13H8N+ 1 178.0651 -14.77
179.0592 C12H7N2+ 1 179.0604 -6.55
180.08 C13H10N+ 1 180.0808 -4.31
181.0754 C12H9N2+ 1 181.076 -3.54
182.0812 C12H10N2+ 1 182.0838 -14.67
183.0792 C11H9N3+ 1 183.0791 0.67
183.0882 C12H11N2+ 1 183.0917 -19.14
184.0866 C11H10N3+ 1 184.0869 -1.79
185.0896 C10[13]CH10N3+ 1 185.0908 -6.76
185.1067 C12H13N2+ 1 185.1073 -3.38
186.1056 C11H12N3+ 1 186.1026 16.27
190.0644 C14H8N+ 1 190.0651 -3.95
191.0713 C14H9N+ 1 191.073 -8.75
192.0678 C13H8N2+ 1 192.0682 -1.99
193.0753 C13H9N2+ 1 193.076 -3.88
194.0816 C13H10N2+ 1 194.0838 -11.72
195.0865 C12[13]CH10N2+ 1 195.0878 -6.63
196.0866 C12H10N3+ 1 196.0869 -1.56
197.0934 C12H11N3+ 1 197.0947 -7.04
198.1015 C12H12N3+ 1 198.1026 -5.35
199.1074 C12H13N3+ 1 199.1104 -14.96
200.1149 C12H14N3+ 1 200.1182 -16.83
205.075 C14H9N2+ 1 205.076 -4.97
206.0828 C14H10N2+ 1 206.0838 -5.01
207.0909 C14H11N2+ 1 207.0917 -3.76
208.0958 C13[13]CH11N2+ 1 208.0956 0.84
209.1043 C14H13N2+ 1 209.1073 -14.66
210.102 C13H12N3+ 1 210.1026 -2.83
211.106 C12[13]CH12N3+ 1 211.1065 -2.13
222.1012 C14H12N3+ 1 222.1026 -6.28
223.1094 C14H13N3+ 1 223.1104 -4.43
224.1177 C14H14N3+ 1 224.1182 -2.28
225.1216 C13[13]CH14N3+ 1 225.1221 -2.47
226.1335 C14H16N3+ 1 226.1339 -1.69
227.1357 C13[13]CH16N3+ 1 227.1378 -9.07
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
114.0447 824 11
115.0415 404 5
115.0533 7136 103
116.0377 772 11
116.049 7460 108
117.0443 3320 48
117.0564 9660 139
118.0518 46840 678
119.0593 20652 299
120.0625 1740 25
120.079 388 5
121.0756 440 6
122.0835 692 10
126.046 820 11
127.0534 1752 25
128.0487 4692 67
128.0606 2572 37
129.0447 2608 37
129.0548 1820 26
129.0684 1332 19
130.0504 752 10
130.0638 5104 73
131.0595 63612 921
132.0667 27992 405
133.074 11448 165
134.0702 2996 43
138.0447 352 5
139.0534 7816 113
140.0486 13476 195
141.0559 6012 87
141.0678 2188 31
142.0527 3052 44
142.0643 5824 84
143.0596 16816 243
143.0698 6260 90
144.0575 2028 29
144.0653 2648 38
144.0793 6860 99
145.0747 7400 107
146.0766 1016 14
147.0795 364 5
148.0853 4112 59
149.0892 540 7
150.0453 500 7
150.104 1132 16
151.0526 384 5
152.0492 1436 20
152.0607 2680 38
153.0562 2224 32
154.0639 6968 100
155.0597 7512 108
156.0669 9104 131
157.0742 5036 72
158.0722 1396 20
158.0812 1952 28
159.0905 3312 47
160.0924 644 9
163.0525 704 10
164.0476 1224 17
164.0604 1976 28
165.0563 1440 20
165.0685 6648 96
166.0641 20192 292
167.0719 40280 583
168.0684 17624 255
169.0747 18192 263
170.0791 3548 51
171.0799 1056 15
171.0901 2320 33
172.0881 452 6
172.098 428 6
177.0563 1252 18
178.0625 1016 14
179.0592 2896 41
180.08 8648 125
181.0754 24256 351
182.0812 12348 178
183.0792 10440 151
183.0882 10668 154
184.0866 10548 152
185.0896 2048 29
185.1067 2500 36
186.1056 568 8
190.0644 3332 48
191.0713 5256 76
192.0678 14984 217
193.0753 68960 999
194.0816 23032 333
195.0865 3704 53
196.0866 5268 76
197.0934 4688 67
198.1015 6752 97
199.1074 1888 27
200.1149 352 5
205.075 4388 63
206.0828 13888 201
207.0909 40708 589
208.0958 9800 141
209.1043 4356 63
210.102 37512 543
211.106 6344 91
222.1012 1512 21
223.1094 596 8
224.1177 12872 186
225.1216 3072 44
226.1335 9272 134
227.1357 1744 25
//
