MassBank Record: MSBNK-BAFG-CSL23111018108
ACCESSION: MSBNK-BAFG-CSL23111018108
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0ata-1960000000-93ecd532e7300a6ef5ba
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
37.0074 0.7 12
38.015 1.3 24
39.0231 7.2 132
41.0394 15 276
42.0341 5.8 107
43.0292 1.1 20
43.0542 1.5 27
51.0233 0.9 16
53.0379 0.7 12
55.0541 5.3 97
57.013 2.1 38
63.0211 0.6 11
65.0381 3.4 62
67.054 9.8 180
69.0692 5.2 96
75.0229 1 18
77.0383 13.5 249
78.0332 0.9 16
79.0537 3 55
81.046 0.7 12
81.0691 2.3 42
82.0284 1.6 29
83.0288 2.5 46
84.0238 1.9 35
89.0376 5 92
90.0465 0.6 11
91.0526 5.7 105
93.0672 1.2 22
94.0522 0.7 12
95.0602 4.7 86
95.0851 2 36
98.0017 1.4 25
101.0359 4.1 75
102.0449 1.9 35
103.053 3.4 62
104.0488 3.1 57
105.0339 1.2 22
105.0437 1 18
105.0709 1.1 20
106.066 0.5 9
107.0276 1.2 22
108.0562 1.1 20
109.0393 9 166
111.0348 3 55
112.0425 0.7 12
113.0486 3.9 72
114.0449 2.8 51
115.0535 47.9 884
116.0478 5.7 105
117.0571 2.5 46
119.0244 1.5 27
119.0596 0.6 11
120.0368 0.6 11
120.0566 0.8 14
121.0435 1.3 24
122.0443 0.9 16
123.0542 1.8 33
125.0379 2.1 38
126.0455 2.9 53
127.0531 18.6 343
128.0599 41.4 764
129.0489 3.5 64
129.0694 5.5 101
130.0395 1 18
130.0648 5.3 97
131.0417 4.2 77
132.0437 7.3 134
132.0687 0.7 12
133.0443 4.4 81
134.0346 4.1 75
135.0527 1 18
136.0512 2.1 38
138.0326 0.6 11
138.0455 0.7 12
139.0306 13.5 249
139.0536 3.3 60
140.0485 17.1 315
141.0468 2.6 48
141.0679 14.2 262
142.0663 12.7 234
143.0595 3 55
143.0721 2.9 53
144.0766 1 18
145.0429 1.8 33
145.0756 1.2 22
146.0473 2.9 53
147.048 1.1 20
147.0589 1 18
148.0565 5.5 101
150.0447 1.4 25
151.053 6.6 121
152.0546 13.7 252
153.0569 13.7 252
154.0633 22.5 415
155.0597 20.3 374
156.0422 5 92
156.0742 5.7 105
157.0433 3.9 72
157.0747 0.9 16
158.0393 7.8 144
158.0658 0.6 11
159.0358 54.1 999
160.0516 1.1 20
161.0622 1.2 22
162.0706 1.4 25
163.0518 0.7 12
164.0497 4.8 88
165.0685 10.9 201
166.0634 14.3 264
167.0733 26.3 485
168.0432 1.5 27
168.0725 18.1 334
169.0531 2 36
169.0743 21.3 393
170.0569 5 92
170.0959 2.7 49
171.0527 3.2 59
172.0545 4.6 84
173.0503 2.4 44
173.0666 0.9 16
174.0601 1.5 27
175.0652 2 36
176.0549 2.4 44
177.0585 5.2 96
178.0655 15.7 289
179.0606 18.1 334
180.0787 22.4 413
181.0609 4.6 84
181.0741 12.8 236
182.0807 10.4 192
183.0528 1.7 31
183.0649 0.6 11
183.0879 4.3 79
184.0467 1.3 24
184.0621 1.3 24
184.0862 2.5 46
184.1084 1 18
185.0492 1.2 22
185.0606 1 18
185.0726 2.1 38
186.0623 3.6 66
187.067 1.8 33
188.0724 0.6 11
189.0715 4.7 86
190.0642 7.7 142
191.0696 12.4 228
192.0761 17.4 321
193.0771 16 295
194.0742 12.9 238
195.0536 2.1 38
195.0899 11.8 217
196.0878 14.3 264
197.0699 8.8 162
197.0935 4.7 86
198.0649 1.9 35
198.0776 0.7 12
198.096 0.6 11
199.049 0.8 14
199.0692 3 55
200.0583 2.1 38
200.0741 0.9 16
201.0738 2.9 53
202.052 0.6 11
202.07 1.7 31
203.065 4.1 75
204.0769 8.5 156
205.0742 12.5 230
206.0714 22.7 419
207.0814 18.4 339
208.0659 5.4 99
208.0875 9.2 169
209.0583 10.9 201
209.1012 1.4 25
210.0688 3.1 57
210.1019 3.7 68
211.0524 3.9 72
211.0805 3.3 60
212.081 13.2 243
213.0877 1.6 29
214.0718 0.8 14
215.0586 1.2 22
215.0785 1.2 22
216.0675 2.4 44
216.087 1.3 24
217.0711 6.7 123
218.0833 5.6 103
219.0902 10.2 188
220.0867 17.2 317
221.0693 3.3 60
221.0945 18.7 345
222.0663 4.5 83
222.0803 1.9 35
222.0998 9.1 168
223.0776 13 240
224.0834 11.5 212
225.0876 4.2 77
226.0796 5 92
227.0601 7.8 144
228.0538 2.5 46
228.0671 1.4 25
229.0693 3.1 57
230.0768 3.1 57
231.0843 3.8 70
232.0876 5.1 94
233.0641 1.3 24
233.0986 6 110
234.0665 4.9 90
234.1005 15.4 284
235.0781 10.1 186
235.1189 3.1 57
236.0822 25.7 474
237.0872 5.3 97
238.0966 14.4 265
242.0722 2.5 46
243.0797 2 36
244.0826 7.9 145
245.0698 1.1 20
245.0943 1.6 29
246.1035 3.2 59
247.08 2.8 51
247.1088 1.9 35
248.0817 8.7 160
248.1144 8 147
249.0877 43.1 795
250.0969 35.9 662
251.1095 1.4 25
252.1133 3.7 68
256.0829 0.7 12
256.0955 0.9 16
258.1024 4.3 79
259.0866 0.9 16
259.113 1.2 22
260.0831 3.6 66
260.1195 1.8 33
261.0923 3.9 72
262.0962 32.3 596
263.1057 4.4 81
264.1147 1.9 35
271.1149 1 18
272.1118 0.9 16
273.0953 0.8 14
274.0982 3.3 60
275.1045 3.5 64
276.1142 35.4 653
277.1199 4.7 86
278.128 5 92
288.1108 1.5 27
290.1259 1.3 24
292.1394 1.2 22
304.1492 1.9 35
//
