ACCESSION: MSBNK-BAFG-CSL2311109935
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0540-1910000000-9e69e203ec76a77ed4f8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0741 9.5 21
  68.0309 9.9 22
  69.0148 13.5 30
  71.0667 23.1 51
  71.9956 6 13
  83.0655 17 37
  84.9906 6.4 14
  86.04 78.7 175
  89.0213 5.3 11
  96.0601 27 60
  97.044 20.6 46
  112.0678 5.5 12
  113.0193 19.6 43
  114.015 42.5 94
  114.0692 90.3 201
  117.0505 22.9 51
  127.0091 7 15
  132.0244 16.9 37
  138.0795 83.7 186
  139.0865 52.3 116
  140.0939 5.8 12
  141.0243 48.7 108
  142.0448 39.8 88
  155.0396 86.2 192
  156.0889 340.5 760
  157.0182 27.1 60
  160.0548 5.2 11
  166.1102 6.6 14
  180.1244 7.5 16
  184.0656 447.2 999
  185.0495 46.6 104
  187.0529 97.1 216
  195.1492 11.9 26
  202.0757 105.1 234
  240.1276 42.6 95
  243.1142 32.2 71
  258.1379 22.7 50
//