MassBank Record: MSBNK-BAFG-CSL2311095795
ACCESSION: MSBNK-BAFG-CSL2311095795
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-001l-0900000000-16acc57e2ade3d85ae77
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0602 4.3 16
108.0554 3.6 13
110.0704 6.3 24
122.0713 3.6 13
136.0504 6.6 25
137.0823 6.4 24
138.0664 33.8 129
163.061 16.2 61
165.0779 8.1 30
181.0728 261.7 999
193.0725 253.2 966
263.1502 10.9 41
//