MassBank Record: MSBNK-BAFG-CSL23111018804
ACCESSION: MSBNK-BAFG-CSL23111018804
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-2900000000-175c1ef7d67d0d7a7215
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
39.0228 2.9 118
41.0384 0.4 16
51.0224 3.3 134
61.008 0.8 32
62.0154 1.5 61
63.0221 6.5 265
64.0286 0.5 20
65.0375 4.1 167
74.0136 1 40
75.0221 1.8 73
76.0312 0.5 20
77.0378 10.9 444
78.0459 1.3 53
86.015 0.4 16
87.0229 0.6 24
89.0379 19.3 786
90.0333 0.8 32
90.0452 2.8 114
91.0529 2.7 110
98.0149 0.5 20
99.0227 0.7 28
101.0373 0.8 32
102.0448 1.9 77
103.0531 1.4 57
104.0463 0.5 20
113.0365 1.8 73
114.0355 1 40
115.0533 7.6 309
116.0479 2.8 114
117.0545 0.9 36
123.0193 0.4 16
125.038 2 81
126.045 4.4 179
127.0526 3.9 159
128.0614 2.9 118
129.0403 0.6 24
130.0614 0.6 24
138.044 0.6 24
139.0534 7 285
140.0488 4.4 179
149.0373 1.3 53
150.0452 15.9 648
151.0536 24.5 999
152.0608 24.2 986
153.0637 2.1 85
154.064 0.4 16
155.0597 0.4 16
161.0446 0.5 20
162.0455 1 40
163.0548 7.4 301
164.0603 7.2 293
165.0688 15.1 615
166.0631 2.4 97
167.0734 1.5 61
169.0608 0.5 20
174.0447 1.3 53
175.0524 2.4 97
176.0603 13 530
177.0579 10.1 411
178.0783 8.2 334
179.0656 1.8 73
180.0779 1.4 57
187.056 0.9 36
188.0497 1.8 73
189.0658 2 81
190.0646 4.3 175
191.0752 3.4 138
192.08 1.7 69
193.0876 1 40
194.0694 0.6 24
201.056 1.4 57
202.0661 0.9 36
203.0697 0.5 20
//