MassBank Record: MSBNK-BAFG-CSL23111018802
ACCESSION: MSBNK-BAFG-CSL23111018802
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-00di-0490000000-592ab2048c6cd257cc69
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
89.0364 3.1 20
91.0533 6 40
105.0698 2 13
116.0484 31.9 216
117.0558 4.3 29
118.0636 4.3 29
119.0479 2.2 14
121.0617 4.3 29
130.0646 2.9 19
131.072 19.6 132
132.0434 2.2 14
132.0797 9 60
135.0426 4.9 33
146.0585 20.1 136
152.0607 1.9 12
153.0675 1.6 10
165.0681 2.6 17
166.0717 3.5 23
167.0802 5.9 39
168.0789 2.4 16
177.0675 3.7 25
178.0755 11.9 80
179.0833 13.4 90
180.0787 14 94
181.096 4 27
191.0846 2.3 15
193.0938 8.5 57
194.0702 4.1 27
194.095 50.3 340
195.0781 6.2 41
195.1031 9.2 62
203.0719 2.5 16
204.08 14.7 99
205.0846 2 13
206.0598 2.6 17
206.0885 6.3 42
207.0749 38 257
208.0862 33.3 225
209.0893 2.3 15
220.0739 2.2 14
220.1053 1.7 11
221.0831 2.3 15
222.0898 147.5 999
223.0979 98.3 665
224.1042 5.7 38
225.0891 3.6 24
232.0789 3.2 21
235.0739 68.5 463
236.0787 3.7 25
237.1131 2.5 16
238.1222 8.2 55
250.0854 6.8 46
254.1156 8.4 56
282.1108 2.5 16
//