MassBank Record: MSBNK-BAFG-CSL2311106724
ACCESSION: MSBNK-BAFG-CSL2311106724
RECORD_TITLE: Cybutryne; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0awc-9300000000-ec62fd1a3b82ffe82c64
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.0406 3.3 261
55.0348 0.5 39
56.055 7.3 578
57.0755 0.9 71
58.0714 0.9 71
68.0286 10.9 864
74.0091 11.9 943
81.047 2.4 190
83.063 12.6 999
85.0515 0.7 55
87.0281 0.8 63
91.034 7.5 594
99.0033 0.6 47
108.0556 11.8 935
114.0374 0.6 47
116.0283 3.3 261
125.0822 1.5 118
150.0762 0.9 71
156.0591 2.3 182
158.0526 0.5 39
168.0333 0.4 31
170.0526 0.6 47
182.0534 0.5 39
198.0813 2.2 174
//