MassBank Record: MSBNK-BAFG-CSL2311094291
ACCESSION: MSBNK-BAFG-CSL2311094291
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; 100 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$NAME: Pentoxifylline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H18N4O3
CH$EXACT_MASS: 278.1379
CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
CH$LINK: CAS
6493-05-6
CH$LINK: INCHIKEY
BYPFEZZEUUWMEJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.772 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452
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: splash10-00kf-9000000000-65f586d6ab82f3f5d0ed
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
41.0338 0.4 30
42.0429 13.1 999
43.026 10.1 770
53.0191 6.1 465
53.0426 0.5 38
54.0276 0.5 38
54.051 0.4 30
56.0539 1.6 122
66.0258 0.6 45
67.0326 7.2 549
68.04 5 381
69.0483 1.2 91
69.9939 0.7 53
81.0483 1.2 91
82.0534 0.5 38
83.0633 1.4 106
94.0405 0.6 45
95.0495 0.5 38
110.0708 0.4 30
122.0575 0.8 61
123.0421 1.8 137
//