MassBank Record: MSBNK-BAFG-CSL23111018792
ACCESSION: MSBNK-BAFG-CSL23111018792
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0ufr-3900000000-f52b2d6d0b9a1b9e63f9
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
37.0071 0.5 28
38.014 0.4 22
39.0233 2.9 165
50.0136 1.1 62
51.0222 4.3 245
61.0074 1.3 74
62.0144 2.1 119
63.0221 8.9 508
64.0175 0.6 34
64.0296 0.4 22
65.0369 2.6 148
73.0067 0.5 28
74.0146 2 114
75.0215 1.9 108
76.0293 1.7 97
77.038 9.9 565
78.0456 1 57
86.0157 0.4 22
87.0224 1.2 68
88.0171 0.5 28
89.0376 13 742
90.0462 1 57
91.0538 1.5 85
98.0122 1.3 74
99.0215 1.4 79
100.0298 0.5 28
101.0358 1 57
102.0445 2.6 148
103.0518 0.9 51
105.041 0.6 34
113.0385 2.1 119
114.0341 1.2 68
115.054 4.5 256
116.0472 0.8 45
117.0553 0.4 22
125.0381 2.3 131
126.0459 4.7 268
127.0517 2.9 165
128.0605 2.2 125
137.0361 1 57
138.0443 0.8 45
139.0526 5.9 336
140.0486 2 114
149.0381 1.8 102
150.0454 17.5 999
151.0524 15.6 890
152.061 15.2 867
153.0582 0.7 39
161.0396 0.8 45
162.0466 1 57
163.0543 9.4 536
164.0598 5.6 319
165.069 8.5 485
166.0671 1.1 62
167.0738 0.6 34
174.0463 1.1 62
175.0512 2.9 165
176.0593 9.6 548
177.0578 6 342
178.0762 4.2 239
179.0578 1.2 68
186.0437 0.5 28
187.0523 0.8 45
188.0446 0.6 34
188.0586 0.4 22
189.0503 0.5 28
189.0629 0.6 34
190.0637 3.1 176
191.0725 1.8 102
201.0563 1.7 97
203.0728 0.7 39
//