ACCESSION: MSBNK-BAFG-CSL2311106723
RECORD_TITLE: Cybutryne; LC-ESI-QTOF; MS2; 40 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$NAME: Cybutryne
CH$COMPOUND_CLASS: Antimicrobial; Herbicide
CH$FORMULA: C₁₁H₁₉N₅S
CH$EXACT_MASS: 253.1361
CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1
CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS 28159-98-0
CH$LINK: INCHIKEY HDHLIWCXDDZUFH-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 10.202 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$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$SPLASH: splash10-0535-6900000000-2e90290a9784106b4e97
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0544 5.7 148
  57.075 0.8 20
  58.0696 0.8 20
  68.0279 6 156
  74.0086 8.3 216
  81.0465 2.6 67
  83.063 23 599
  85.0517 0.7 18
  87.0281 1.7 44
  91.034 19.6 511
  108.0555 19.4 506
  114.0161 0.4 10
  114.0369 2.9 75
  116.0278 6.2 161
  125.0823 6.7 174
  150.0759 4.7 122
  156.0338 1.6 41
  156.0582 7.6 198
  158.0481 0.7 18
  168.0338 0.5 13
  170.0486 2.2 57
  171.0683 0.8 20
  182.0545 0.4 10
  198.0804 38.3 999
//