ACCESSION: MSBNK-BAFG-CSL2311109946
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-052r-4900000000-4584a231cebfe7a8f9f6
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  43.0415 6.9 55
  44.0594 2.7 21
  55.0368 4.9 39
  57.0543 2.1 16
  58.0736 11.6 93
  68.0318 41 329
  69.0153 40.9 328
  69.0352 2.9 23
  70.0462 2.8 22
  71.0673 37.7 302
  71.9964 12.3 98
  83.0659 16.3 131
  84.9907 27.3 219
  85.0557 3.7 29
  86.0402 83.4 670
  86.0633 2.9 23
  89.0218 9.4 75
  95.0525 1.7 13
  96.0603 66.1 531
  97.0443 44 353
  98.0634 6.5 52
  99.0046 5.7 45
  110.0497 12.1 97
  111.033 9.6 77
  111.0578 16 128
  112.0688 18.7 150
  113.0203 31.9 256
  113.0869 2.9 23
  114.0149 7.8 62
  114.0699 88.1 708
  114.9996 1.8 14
  117.0507 13.5 108
  121.0533 1.5 12
  122.0617 4.8 38
  124.064 8.1 65
  125.0858 2.1 16
  127.01 16.8 135
  127.0509 1.7 13
  128.0592 5 40
  132.0247 5.6 45
  138.08 65.1 523
  139.0874 91.5 735
  140.095 5.4 43
  141.0251 40.1 322
  142.0444 17 136
  154.0734 2.4 19
  155.0402 80.3 645
  156.0901 124.3 999
  157.0189 12.6 101
  159.0235 2.4 19
  163.0979 2.1 16
  166.109 4.7 37
  168.0348 1.6 12
  169.0436 2 16
  172.0301 2.3 18
  180.1253 5.4 43
  184.0662 62.5 502
  185.0505 17 136
  187.0531 70.2 564
  195.1477 2.1 16
  202.0765 4.1 32
  243.1147 1.9 15
//