MassBank Record: MSBNK-BAFG-CSL2311095793
ACCESSION: MSBNK-BAFG-CSL2311095793
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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-0900000000-2cbbae46ad2bec67de56
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
42.0436 2.8 31
55.0593 4.6 52
56.0187 1.3 14
56.0541 1 11
67.0331 4.1 46
69.0491 5.2 59
81.0479 3.6 40
83.0297 1.1 12
83.0623 4.2 47
95.0632 0.9 10
96.058 2.3 26
108.0564 9.9 112
109.0381 1.4 15
110.0715 12.7 144
121.0639 2.5 28
122.0595 2.3 26
122.0723 3.6 40
123.0427 1.6 18
124.0516 1 11
132.0558 2.1 23
135.0664 5.9 66
136.0505 8.5 96
137.0833 7.2 81
138.0664 35.1 398
149.083 1.9 21
163.0619 20.7 234
165.0775 10.3 116
181.0732 88 999
193.073 71.1 807
263.1516 4.8 54
//