MassBank Record: MSBNK-BAFG-CSL23111018801
ACCESSION: MSBNK-BAFG-CSL23111018801
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0w2i-9500000000-a34d5ea77b306503fa52
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
37.0073 1.5 220
38.015 0.8 117
39.0228 3.7 543
50.0146 3.2 470
51.0221 4.4 646
59.998 0.6 88
61.0065 3 440
62.0143 4 587
63.0217 6.3 925
64.0166 0.4 58
65.0385 1 146
73.0062 0.7 102
74.0144 4.8 705
75.0218 3.5 514
76.0293 1.4 205
77.038 2.1 308
78.0458 0.7 102
85.0056 1.4 205
86.0141 2.3 337
87.021 1.9 279
88.0178 0.4 58
89.0371 3.8 558
97.0067 1 146
98.0139 4.3 631
99.0099 0.5 73
99.0239 1.6 235
100.0277 0.7 102
101.0388 0.5 73
102.0454 1.3 190
109.0048 0.5 73
110.0138 1.5 220
111.0248 1 146
113.0364 1.4 205
115.0519 1.3 190
122.0148 1.2 176
123.0228 0.6 88
124.0299 0.4 58
125.0364 0.7 102
126.0442 2.3 337
137.0383 0.9 132
139.0516 1.5 220
149.0369 1 146
150.0447 6.8 999
151.0539 3.1 455
152.0599 1 146
161.0364 1.3 190
162.043 1.3 190
163.0532 3 440
164.0611 0.4 58
165.0705 0.7 102
174.045 0.9 132
175.0455 0.9 132
176.062 1.4 205
189.0566 0.4 58
//