ACCESSION: MSBNK-BAFG-CSL2311095794
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Lisofylline
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₃H₂₀N₄O₃
CH$EXACT_MASS: 280.1535
CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O
CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
CH$LINK: CAS 6493-06-7
CH$LINK: INCHIKEY NSMXQKNUPPXBRG-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 6.425 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 281.1608
MS$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$SPLASH: splash10-01p9-2900000000-dde20f96dd1694864d7b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0423 4.1 117
  55.0605 3.2 91
  56.0183 2 57
  56.0567 1.3 37
  67.0338 7.6 217
  68.0651 0.5 14
  69.0484 7.3 208
  69.0764 0.5 14
  81.0476 5.4 154
  82.0535 0.6 17
  83.0249 1.3 37
  83.0631 6.4 183
  83.0892 0.6 17
  93.0445 0.7 20
  94.0413 0.8 22
  95.0622 1.3 37
  96.0574 2.7 77
  107.061 0.4 11
  108.0555 16.2 463
  108.0814 0.5 14
  109.0392 2 57
  109.0639 0.8 22
  110.071 16.3 466
  110.1056 0.7 20
  113.034 1.6 45
  120.054 1.2 34
  121.0631 4.3 123
  122.0587 4.3 123
  122.0706 4.2 120
  123.0436 4 114
  124.0492 1.3 37
  132.0567 2.5 71
  135.0664 8.4 240
  136.0501 8 228
  137.0614 0.7 20
  137.0818 9.9 283
  138.0661 34.9 999
  147.0663 1.1 31
  149.0848 1.4 40
  163.0612 21.1 603
  165.0763 9.9 283
  181.0714 24.9 712
  193.0715 11.2 320
//