MassBank Record: MSBNK-BAFG-CSL23111018803
ACCESSION: MSBNK-BAFG-CSL23111018803
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0w29-9700000000-df682af0677660c9dc40
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
37.0074 0.9 96
38.0143 0.8 85
39.0227 3.5 375
50.0154 2.7 290
51.0224 6.3 676
59.9993 0.5 53
61.0069 1.6 171
62.0137 3.8 408
63.0222 7.3 784
64.0174 0.6 64
65.0383 0.8 85
74.0149 5.3 569
75.0211 2.8 300
76.0295 2.1 225
77.037 3.6 386
78.0458 0.5 53
85.0061 0.7 75
86.0142 1.7 182
87.0212 2.3 247
89.0369 4.8 515
91.0529 0.5 53
97.0061 0.4 42
98.0134 3.2 343
99.0216 1.5 161
100.0287 0.4 42
101.0366 0.6 64
102.045 1.7 182
110.014 1.4 150
111.0237 0.9 96
113.037 1.3 139
115.0533 1.4 150
122.0126 1 107
123.0237 0.4 42
124.0307 0.5 53
125.0381 1.1 118
126.0455 2.4 257
127.0533 0.8 85
128.0527 0.4 42
137.0403 1 107
139.0537 2 214
140.0502 0.6 64
149.0378 1.2 128
150.0449 9.3 999
151.0526 3.9 418
152.0604 2 214
161.0385 1 107
162.0456 0.9 96
163.0519 5.1 547
164.0516 1 107
164.066 0.7 75
165.0704 1.1 118
166.0635 0.5 53
174.0446 1.2 128
175.0533 0.8 85
176.0596 2.1 225
187.0445 0.5 53
189.0612 0.6 64
190.0709 0.5 53
//