ACCESSION: MSBNK-BAFG-CSL23111017780
RECORD_TITLE: Desmetryn; 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$NAME: Desmetryn
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-053r-9000000000-b93976cdebe6258bf765
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0216 2.8 13
  41.0374 5.2 24
  43.0282 38.6 180
  46.994 3.6 16
  55.0278 16.1 75
  57.0437 135 630
  68.0228 41 191
  74.0044 37.8 176
  82.0387 214 999
  88.0195 4.1 19
  91.0304 11.4 53
  99.0644 3.4 15
  116.0255 5.9 27
  124.0599 5.1 23
  130.0405 2.7 12
  172.0633 3 14
//