MassBank Record: MSBNK-BAFG-CSL23111018114
ACCESSION: MSBNK-BAFG-CSL23111018114
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Isopyrazam
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C20H23F2N3O
CH$EXACT_MASS: 359.1809
CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C
CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)
CH$LINK: CAS
881685-58-1
CH$LINK: INCHIKEY
XTDZGXBTXBEZDN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1882
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00or-1930000000-cd56fb05ada94928ff9c
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
37.0076 1.1 23
38.015 1.1 23
39.0234 9 191
41.0386 10.8 230
42.034 7 149
43.0293 1.9 40
43.0544 0.8 17
51.0047 0.5 10
51.023 2 42
52.0184 0.5 10
53.0385 1 21
54.0329 0.7 14
55.0543 3.7 78
57.0129 2.7 57
62.0141 0.5 10
63.0228 2.3 48
65.0378 4.3 91
66.0334 0.6 12
67.0539 5.5 117
68.0111 0.5 10
69.0693 1.7 36
74.0136 0.8 17
75.0227 2.7 57
76.0311 0.5 10
77.02 0.6 12
77.0381 16.7 355
78.0327 1.7 36
78.0464 1 21
79.054 2.1 44
81.0446 0.9 19
81.0685 0.9 19
82.0278 2.1 44
83.0299 3.8 80
84.0234 2.2 46
88.0136 0.8 17
88.0311 0.5 10
89.038 7.8 166
90.0454 0.9 19
91.0538 5.3 112
93.0677 0.6 12
94.0514 0.6 12
95.0597 2.3 48
95.0855 0.6 12
97.0086 0.7 14
98.0034 1.5 31
99.0236 0.9 19
101.0379 6.8 144
102.0453 5.4 115
103.0414 0.5 10
103.0536 2.1 44
104.048 1.8 38
105.0412 1.5 31
105.0689 0.6 12
106.0204 0.5 10
106.0666 0.5 10
107.0273 1.4 29
109.0395 7.5 159
111.034 2.6 55
113.0367 3.8 80
114.0451 4.5 95
115.0533 46.5 990
116.0483 4.8 102
117.056 3.3 70
119.0238 1.8 38
119.0574 0.6 12
120.0353 0.7 14
120.0565 0.5 10
121.0436 1.2 25
123.0525 0.5 10
125.0402 4.3 91
126.0452 5.3 112
127.0535 22.6 481
128.0604 46.9 999
129.0433 3.9 83
129.0676 3.2 68
130.0418 1 21
130.0643 5.1 108
131.0394 4 85
131.0573 0.8 17
132.0428 3 63
133.0428 4 85
134.0361 3.9 83
135.0439 0.6 12
136.0504 0.8 17
137.0339 0.5 10
138.0341 2.3 48
139.0306 11.2 238
139.0516 7.9 168
140.0486 17.8 379
141.0691 16.7 355
142.0637 6.8 144
142.0763 2.5 53
143.0593 1.7 36
143.0719 1.4 29
144.041 0.9 19
144.0787 0.9 19
145.0443 1.8 38
146.0464 3.3 70
147.0537 1.6 34
148.0546 2.8 59
149.035 0.5 10
150.0435 2 42
151.0545 10.4 221
152.0563 18.6 396
153.0591 12.9 274
154.0624 18.6 396
155.0321 1.2 25
155.059 13.6 289
155.0812 2.1 44
156.0413 3.7 78
156.0746 3.3 70
157.0418 4 85
157.0704 1.1 23
158.0382 5.6 119
159.0353 26 553
160.0513 1.4 29
161.0606 0.5 10
162.072 0.5 10
163.0513 1.7 36
164.0503 7.3 155
165.068 13.4 285
166.0638 18.7 398
167.0717 21.9 466
168.0721 13.8 293
169.0505 0.6 12
169.0747 10.1 215
170.0567 4.5 95
170.0883 0.7 14
171.0512 1.6 34
172.0549 4.8 102
173.0515 3.2 68
174.0575 1.2 25
175.0373 0.6 12
175.064 1 21
176.0563 4.1 87
177.0584 7.3 155
178.0648 18.6 396
179.0605 22.9 487
180.0737 20.4 434
181.0366 0.8 17
181.0756 10.3 219
182.0737 6.7 142
183.0555 1.2 25
183.0808 1.4 29
184.0425 1.3 27
184.0653 0.7 14
184.0852 1.7 36
185.0648 3 63
186.0648 2 42
187.065 1.2 25
188.0499 1 21
189.0657 3.9 83
190.0642 7.5 159
191.0693 14.4 306
192.0718 16.8 357
193.0751 11.8 251
193.0904 2.2 46
194.0689 9.7 206
195.0561 1.7 36
195.0877 5.6 119
196.0615 1.8 38
196.0864 3.9 83
196.1082 0.7 14
197.0496 0.7 14
197.0675 2.2 46
197.0877 0.9 19
197.0998 0.8 17
198.065 0.9 19
199.0686 1.6 34
200.0535 0.6 12
200.0668 0.6 12
201.0605 1.2 25
201.0767 0.6 12
202.0689 3.1 66
203.0683 4.1 87
204.0796 11 234
205.0771 12 255
206.0713 18.5 394
207.0689 4.8 102
207.0888 6.1 129
208.0628 2.5 53
208.0833 7.3 155
209.0581 4.6 97
210.0643 1.7 36
210.1012 1.6 34
211.052 0.7 14
211.0711 1.3 27
212.0797 4.5 95
213.0826 0.5 10
214.064 1.1 23
215.0668 1.2 25
215.0843 1.2 25
216.0606 1.7 36
216.0741 2 42
217.0705 6.5 138
218.0824 5 106
219.0882 8.5 181
220.0848 12.1 257
221.0703 2.4 51
221.0941 11.8 251
222.0782 5.3 112
222.1026 2.4 51
223.0738 5.7 121
224.0807 2.9 61
225.0879 1.3 27
226.0732 0.8 17
226.0908 0.8 17
227.0598 2.7 57
228.0562 1.7 36
228.0795 0.7 14
229.0768 2.1 44
230.0719 2.8 59
231.0827 2.7 57
231.0975 0.7 14
232.0882 4 85
232.1118 0.8 17
233.0625 2.4 51
233.0939 3.8 80
234.0684 4.1 87
234.1012 7.5 159
235.0792 4.8 102
236.0816 10.9 232
237.0896 1.8 38
238.0933 4.2 89
241.1003 0.5 10
242.0642 0.6 12
242.074 1 21
243.0834 2.2 46
244.0832 1.1 23
244.1002 0.5 10
245.0926 1.2 25
245.1088 0.6 12
246.0636 0.7 14
246.101 2.4 51
247.0817 1.8 38
247.1063 1.8 38
248.0816 5.5 117
248.1165 4.8 102
249.0886 15.7 334
250.0994 8.3 176
258.1021 2.4 51
259.0847 0.6 12
260.0804 2.4 51
260.1165 1.4 29
261.0958 2.8 59
262.0965 12.9 274
264.1099 0.7 14
271.1222 0.6 12
272.0902 0.6 12
273.0981 0.7 14
274.1016 1.4 29
275.1026 2.2 46
276.1135 9.5 202
277.1235 0.9 19
278.1276 1.3 27
288.1088 1.2 25
290.122 0.5 10
//
