ACCESSION: MSBNK-BAFG-CSL2311109948
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$SPLASH: splash10-052r-4900000000-04e0adada1c18960f669
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  43.0417 7.1 81
  44.0584 1.9 21
  55.0379 4.3 49
  56.045 1.6 18
  57.054 1.7 19
  58.0728 6.5 74
  59.0564 1.2 13
  68.032 36.3 416
  69.0158 31.6 362
  69.0388 3.7 42
  70.0463 3.1 35
  71.0666 23.9 274
  71.9968 9.7 111
  82.0453 1.2 13
  83.0655 9.8 112
  84.0599 1 11
  84.9906 23.1 265
  85.0563 2.7 31
  86.0399 51.7 593
  86.0632 2.8 32
  89.0213 5.6 64
  96.0599 36.2 415
  97.0443 26.4 303
  98.0629 4.4 50
  99.0049 4.8 55
  110.0502 6 68
  111.0328 3.9 44
  111.0603 12.4 142
  112.0652 11 126
  112.078 3.9 44
  113.0199 16.7 191
  113.0836 1.6 18
  114.0156 1.2 13
  114.0689 45.6 523
  114.9978 1.4 16
  117.0508 8.3 95
  121.0523 2.4 27
  122.0616 3.6 41
  124.0643 7.3 83
  125.0854 1.5 17
  127.0099 9.7 111
  127.0523 1.1 12
  128.0591 2.8 32
  132.0248 4.9 56
  138.0791 42 482
  139.0867 46.9 538
  140.095 4 45
  141.0249 18.5 212
  142.0451 13.6 156
  154.0734 1.7 19
  155.04 43.8 502
  156.0897 87 999
  157.02 9.2 105
  159.024 1.3 14
  160.0569 1.5 17
  163.0993 1.1 12
  166.1102 3.7 42
  168.0359 1.3 14
  169.0406 1.2 13
  172.0268 1.6 18
  180.1249 2.9 33
  184.066 74 849
  185.0498 17.1 196
  187.0532 37.8 434
  195.1489 3 34
  202.0767 24.7 283
  212.1517 0.9 10
  240.128 13.1 150
  243.1154 7.9 90
  258.1388 11.1 127
//