ACCESSION: MSBNK-BAFG-CSL2311095806
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01b9-9600000000-e99dab6ef4e2a68f415f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0444 7.8 666
  53.0195 1.1 93
  54.0393 0.7 59
  56.02 3.1 264
  56.0551 2.7 230
  67.0329 11.7 999
  67.059 0.7 59
  68.0412 3.7 315
  69.0488 6.1 520
  69.0774 0.5 42
  69.9981 0.6 51
  79.0315 0.6 51
  81.0465 4.1 350
  82.0557 1.5 128
  83.0617 4.3 367
  85.0446 0.5 42
  93.0443 0.7 59
  94.0427 1 85
  95.048 0.9 76
  95.0605 0.9 76
  107.0486 0.5 42
  108.0557 6.8 580
  109.0388 1.1 93
  110.0723 5 426
  113.0349 0.9 76
  120.0558 1.1 93
  121.064 1.7 145
  122.0601 5.4 461
  122.0832 0.4 34
  123.0421 6 512
  132.0551 0.4 34
  135.0654 1.2 102
  136.0518 0.7 59
  137.0846 0.6 51
  138.0664 3.2 273
  148.0385 0.7 59
  163.0591 2.1 179
  165.0759 0.6 51
//