MassBank Record: MSBNK-BAFG-CSL23111016909
ACCESSION: MSBNK-BAFG-CSL23111016909
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-9000000000-6d9c8f6194c46ad8732e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
37.0071 1.7 94
38.015 1.7 94
39.023 5.1 283
41.0392 0.4 22
42.0215 0.9 49
43.0293 7.9 438
46.968 1.5 83
48.9839 2.4 133
49.0071 1.1 61
50.0151 4.4 244
51.0227 5.2 288
59.9993 0.7 38
61.0071 4.4 244
62.0151 9 499
63.0227 18 999
64.0307 1.2 66
65.0385 1.4 77
70.0396 5.7 316
72.9839 9.5 527
73.0071 1.1 61
74.0152 8.5 471
75.0227 6.9 382
76.0316 1.1 61
77.0385 2.4 133
86.0138 0.5 27
87.0225 0.6 33
88.029 0.4 22
89.0384 14 777
90.046 1.5 83
96.9838 0.5 27
98.0143 0.6 33
98.9993 2.9 160
100.0177 0.5 27
102.0462 1.3 72
115.0537 3.7 205
127.0532 0.5 27
128.0611 0.6 33
//