MassBank Record: MSBNK-BAFG-CSL23111016922
ACCESSION: MSBNK-BAFG-CSL23111016922
RECORD_TITLE: Myclobutanil; 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$NAME: Myclobutanil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C15H17ClN4
CH$EXACT_MASS: 288.1142
CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2
CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
CH$LINK: CAS
88671-89-0
CH$LINK: INCHIKEY
HZJKXKUJVSEEFU-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 12.025 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
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: splash10-03ki-9000000000-5a7de99a49c646123145
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
35.9995 0.8 47
37.0073 2.3 136
38.0152 2.2 130
39.0228 5 297
42.0216 1.2 71
43.0292 8.5 505
46.9682 2 118
48.9837 3.2 190
49.0066 1.3 77
50.0152 5.1 303
51.0229 4.8 285
60.0003 0.8 47
61.007 4.4 261
62.0152 10.2 606
63.0229 16.8 999
64.0302 1.2 71
65.0378 0.8 47
70.0397 2.8 166
72.9838 8.1 481
73.0079 0.9 53
74.0149 10.5 624
75.0228 5.5 327
76.0198 0.6 35
76.0307 0.9 53
77.0386 1.8 107
85.0061 0.5 29
86.0146 1 59
87.0224 0.7 41
89.0384 10.4 618
90.0461 1 59
98.0159 0.6 35
98.9991 1 59
102.0472 0.7 41
115.0541 1.9 112
127.0547 0.5 29
//