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
//