MassBank Record: MSBNK-BAFG-CSL23111017776
ACCESSION: MSBNK-BAFG-CSL23111017776
RECORD_TITLE: Desmetryn; LC-ESI-QTOF; MS2; 120 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$NAME: Desmetryn
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C8H15N5S
CH$EXACT_MASS: 213.1048
CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC
CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)
CH$LINK: CAS
1014-69-3
CH$LINK: INCHIKEY
HCRWJJJUKUVORR-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.281 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: splash10-052f-9000000000-6fae1bcc21e058a4b050
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
37.0061 1 55
38.014 1 55
39.0214 2.3 127
41.0123 2.1 116
41.0375 0.6 33
42.02 3.6 199
42.032 1 55
43.0281 18 999
43.9697 0.4 22
44.978 4.6 255
45.973 0.5 27
46.9937 2 111
53.0117 1.6 88
55.0273 2.5 138
57.0432 4 222
57.9727 2.2 122
58.9808 2.7 149
59.9886 3.4 188
68.0226 6.2 344
82.037 0.5 27
84.9829 1.1 61
//