MassBank Record: MSBNK-BAFG-CSL23111016912
ACCESSION: MSBNK-BAFG-CSL23111016912
RECORD_TITLE: Myclobutanil; 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$NAME: Myclobutanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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: splash10-03k9-9000000000-28839dfc1df3c056eb4f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
35.9993 0.5 33
37.0074 3 199
38.0149 2.1 139
39.023 4.9 326
42.0211 1.4 93
43.0292 6.4 426
46.9681 1.9 126
48.9837 2.5 166
49.007 1.9 126
50.0151 6.7 446
51.0229 5.5 366
59.9989 0.8 53
61.0072 6.9 459
62.0151 11.4 759
63.0228 15 999
64.0313 1 66
65.0384 0.8 53
70.0403 2.4 159
72.9835 7.3 486
73.0069 1.5 99
74.0151 12.5 832
75.0228 4.6 306
76.0182 0.5 33
76.0316 0.8 53
77.0386 1.2 79
85.0063 0.6 39
86.0147 0.9 59
87.0236 0.8 53
89.0381 6.8 452
90.047 0.5 33
98.0148 0.8 53
98.9986 0.6 39
99.0098 0.5 33
100.0179 0.6 39
102.0465 0.6 39
115.0548 1.3 86
//