MassBank Record: MSBNK-BAFG-CSL2311093342
ACCESSION: MSBNK-BAFG-CSL2311093342
RECORD_TITLE: Tebuconazole; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
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$NAME: Tebuconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C16H22ClN3O
CH$EXACT_MASS: 307.1451
CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2
CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
CH$LINK: CAS
107534-96-3
CH$LINK: INCHIKEY
PXMNMQRDXWABCY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 12.72 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
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-9200000000-a8f088a1508cbafda6d2
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
43.0397 68 159
57.0749 8 18
59.0548 14.5 34
64.0349 4.4 10
65.0433 13.6 31
70.046 425.4 999
72.9882 42.6 100
75.0262 5.4 12
77.0422 27.7 65
82.0421 10.5 24
89.0421 182.4 428
90.0487 46.5 109
99.0014 80 187
102.0469 5.7 13
103.0552 5.3 12
115.0556 113.3 266
116.0629 13.2 30
125.016 72.2 169
127.0541 5.7 13
128.0621 16.5 38
129.0693 4.5 10
//