ACCESSION: MSBNK-BAFG-CSL23111017784
RECORD_TITLE: Desmetryn; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a59-9000000000-45cc1439ad7861a155f5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.0219 3.7 39
  41.0123 1 10
  41.0373 4.3 45
  42.0201 1.6 17
  42.0323 1.9 20
  43.0281 42.9 458
  44.9778 4.1 43
  46.9936 8.6 91
  53.0117 4 42
  55.0278 27.9 298
  57.0436 93.4 999
  58.9806 1.5 16
  59.9882 2.1 22
  68.0228 40.4 432
  72.9969 1.1 11
  74.0042 21.2 226
  82.0383 86.2 921
  84.9838 1.3 13
  88.0188 1 10
//