ACCESSION: MSBNK-BAFG-CSL2311109941
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-9300000000-f50d034a4442dec04432
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0424 19.3 218
  44.0591 2.7 30
  47.0073 1.4 15
  55.0392 4.8 54
  56.0445 2.4 27
  57.0534 1.9 21
  58.0733 2.1 23
  59.0576 2.1 23
  68.032 88.4 999
  69.0155 60.9 688
  69.0364 6.8 76
  69.0498 2.6 29
  70.0468 7.1 80
  71.0666 17.3 195
  71.9961 8.7 98
  82.0445 2.4 27
  83.0656 1.4 15
  84.0595 1.3 14
  84.9907 48 542
  85.057 2.8 31
  86.0402 24.9 281
  86.0618 2.3 25
  89.0224 2.5 28
  94.0439 1.6 18
  95.0411 0.9 10
  95.0516 1.6 18
  96.0602 22.4 253
  97.0454 15.7 177
  98.0634 4.8 54
  99.0048 3.5 39
  110.0481 4.9 55
  111.0353 3.3 37
  111.0627 21 237
  112.0657 23 259
  113.02 4.5 50
  114.0137 1.5 16
  114.0692 11.8 133
  121.0536 6 67
  122.0616 3 33
  124.064 8.7 98
  127.01 6.5 73
  138.0792 12.1 136
  139.0651 2.3 25
  139.0868 13.3 150
  141.0249 1.9 21
  155.0395 4 45
  156.0884 2.2 24
  187.0558 1.6 18
//