ACCESSION: MSBNK-BAFG-CSL2311109936
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014s-9700000000-103a2c95268e5dd582fc
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  43.0417 13.4 174
  44.0491 0.9 11
  44.0607 3.4 44
  55.0388 6.7 87
  56.0449 2 26
  57.0531 2.3 29
  58.0733 5.8 75
  59.0559 2 26
  59.9979 1.1 14
  68.0319 76.8 999
  69.0155 60.7 789
  69.0372 6.2 80
  70.0469 5.6 72
  71.0665 29.8 387
  71.9967 13.3 173
  82.0449 2.4 31
  83.0658 5.7 74
  84.0497 0.8 10
  84.0615 0.8 10
  84.9908 45.7 594
  85.0565 3 39
  86.0399 49.2 639
  86.0623 4.2 54
  89.0211 6.4 83
  94.0455 1 13
  95.0536 2.3 29
  96.0601 48.1 625
  97.0445 36.2 470
  98.0636 7.9 102
  99.0048 5.8 75
  110.0491 9.5 123
  111.034 2.1 27
  111.0603 27.7 360
  112.0665 28.1 365
  113.0197 15.2 197
  113.0853 1.5 19
  114.0155 1.8 23
  114.069 38.9 506
  114.9995 1.9 24
  117.0498 4.2 54
  121.0523 5.2 67
  122.061 6.5 84
  124.0645 12.9 167
  125.084 1 13
  127.0098 14.8 192
  127.0485 1.2 15
  128.0585 2.7 35
  132.0227 0.8 10
  138.0794 29.9 388
  139.0874 53.3 693
  140.0954 2.4 31
  141.0245 11.4 148
  142.045 2.6 33
  154.0733 1.6 20
  155.0399 22.4 291
  156.0888 19.7 256
  157.0217 1.9 24
  159.0201 1.4 18
  163.0983 1.5 19
  166.1103 1.2 15
  168.0346 2.1 27
  169.0372 1 13
  172.0303 2.3 29
  180.1245 1 13
  184.0657 3.5 45
  185.0488 2.1 27
  187.0528 14.2 184
//