MassBank Record: MSBNK-BAFG-CSL2311095824
ACCESSION: MSBNK-BAFG-CSL2311095824
RECORD_TITLE: Cybutryne-N-descyclopropyl; LC-ESI-QTOF; MS2; 40 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$NAME: Cybutryne-N-descyclopropyl
CH$COMPOUND_CLASS: Fungicide; Metabolite; Transformation_product; Herbicide
CH$FORMULA: C8H15N5S
CH$EXACT_MASS: 213.1048
CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC
CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
CH$LINK: CAS
30125-65-6
CH$LINK: INCHIKEY
MWWBDLRPMWTLRX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 7.502 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
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: splash10-004i-9200000000-a209dfce081aff28de65
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
43.0381 4.3 46
43.0526 1.2 13
51.0292 2.7 29
68.0282 13.7 148
74.008 5.2 56
77.0424 92.2 999
77.0758 1.5 16
85.053 9.8 106
91.033 1.1 11
110.0465 7.4 80
116.0267 7.1 76
140.9994 1.3 14
158.0494 23.3 252
//