MassBank Record: MSBNK-BAFG-CSL23111018794
ACCESSION: MSBNK-BAFG-CSL23111018794
RECORD_TITLE: Kresoxim-methyl; 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$NAME: Kresoxim-methyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.1314
CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC
CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3
CH$LINK: CAS
143390-89-0
CH$LINK: INCHIKEY
ZOTBXTZVPHCKPN-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 13.809 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
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: splash10-0fvi-1910000000-cdfcc57ec507310f5631
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
39.0228 1 22
51.0218 1.1 24
62.0136 0.5 11
63.0225 3.3 74
65.0376 4.5 102
77.0376 12.2 276
78.0449 0.7 15
79.0528 1.2 27
89.0376 23.4 531
90.0458 7 158
91.053 11.7 265
101.039 0.5 11
102.0313 0.8 18
102.0418 0.5 11
103.0529 2.6 59
104.0486 0.8 18
105.0341 0.5 11
107.0498 0.7 15
113.037 0.8 18
114.0304 0.6 13
115.0409 0.9 20
115.0542 3.1 70
116.0481 13.4 304
117.0562 4.2 95
118.0388 0.7 15
118.0647 4.3 97
119.0481 0.6 13
121.0635 0.7 15
125.0367 0.6 13
126.0448 0.9 20
127.052 2.7 61
128.06 2.8 63
129.0633 0.6 13
130.0334 0.6 13
130.0646 7.9 179
131.0737 2.2 49
132.0428 1.7 38
139.0541 3.6 81
140.0495 3.2 72
141.0695 1.3 29
150.044 2.8 63
151.0529 20.1 456
152.0606 26.7 606
153.0675 6.7 152
154.0637 1.6 36
155.0653 0.6 13
163.0533 2.2 49
164.0602 3.8 86
165.069 31 703
166.0629 2.4 54
166.0746 1.9 43
167.0722 6.2 140
168.0779 0.7 15
169.0615 0.5 11
175.0505 1.6 36
176.0611 14.9 338
177.0626 11.9 270
178.0746 44 999
179.081 7.8 177
180.0562 1.2 27
180.0796 14.5 329
181.0631 3.3 74
188.0501 1.5 34
189.0676 4.6 104
190.0613 6.4 145
191.072 4.5 102
192.0529 0.7 15
192.0791 6.4 145
193.0637 0.6 13
193.0881 7.1 161
194.0728 1.2 27
194.0949 6.5 147
195.0777 2.1 47
201.0577 0.8 18
202.0638 2.6 59
203.0708 6.6 149
204.0827 2.8 63
205.0842 0.5 11
206.0603 15 340
207.0745 2.6 59
208.0829 0.7 15
219.0654 0.7 15
220.074 1.3 29
221.0819 0.7 15
222.0948 0.8 18
235.0756 0.7 15
//