ACCESSION: MSBNK-BAFG-CSL2311109945
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 20 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$NAME: Terbutrynesulfoxide
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C₁₀H₁₉N₅OS
CH$EXACT_MASS: 257.131
CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 82985-33-9
CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 8.816 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 258.1383
MS$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$SPLASH: splash10-0pc0-0590000000-fe64f4e4551f33c2e741
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  86.0399 31.4 36
  114.0692 31.7 36
  132.0239 11.3 13
  138.0793 29.5 34
  141.0248 12.8 14
  142.045 14.9 17
  155.0397 17.3 20
  156.0894 276.6 320
  157.0186 12.3 14
  184.066 605.1 700
  185.0505 27.6 31
  187.0535 19.2 22
  195.1488 14.7 17
  202.0761 584 675
  212.1505 31.7 36
  240.1281 377.8 437
  243.1144 46.5 53
  258.1378 863.2 999
//