MassBank Record: MSBNK-BAFG-CSL2311095798
ACCESSION: MSBNK-BAFG-CSL2311095798
RECORD_TITLE: Lisofylline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-014i-9200000000-38c91069cb297d32adc4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
42.044 5.6 559
53.0194 1.5 149
54.0391 1 99
54.0509 0.6 59
55.0608 1.8 179
56.0184 2.1 209
56.0348 0.4 39
56.0555 1.2 119
67.0336 10 999
67.0597 0.4 39
68.0416 2.3 229
68.0555 1 99
69.0484 2.8 279
79.0303 0.4 39
81.0471 2.5 249
82.0539 0.9 89
83.0639 2.3 229
83.0884 0.5 49
85.0429 0.4 39
93.045 1.1 109
94.0437 0.9 89
95.0487 0.5 49
108.0562 2 199
109.0416 0.5 49
110.0727 0.8 79
120.0556 1.1 109
122.0578 2.1 209
123.0409 2.6 259
138.0646 0.6 59
//