ACCESSION: MSBNK-BAFG-CSL2311095799
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-9100000000-819b5c62c7e56a348770
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.0448 6.7 929
  53.0195 3.1 430
  54.0409 1.2 166
  55.0508 0.4 55
  55.0607 1.5 208
  56.0186 1.5 208
  56.0331 0.4 55
  56.0583 1.2 166
  67.0337 7.2 999
  67.0486 1 138
  68.0409 1.8 249
  68.0535 0.5 69
  69.0499 1.9 263
  81.0488 1.7 235
  82.0558 0.8 111
  83.0626 1.5 208
  93.045 0.6 83
  94.0503 0.4 55
  95.0503 0.6 83
  108.0554 0.8 111
  120.0575 0.9 124
  121.0615 0.5 69
  122.0594 1.2 166
  123.0429 1 138
//