MassBank Record: MSBNK-BAFG-CSL2311094281
ACCESSION: MSBNK-BAFG-CSL2311094281
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-029f-8900000000-694eb469e99b24984c28
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
42.0432 21.7 715
43.0269 22 725
53.019 0.7 23
54.0383 0.9 29
56.0548 4.8 158
67.0333 19.6 646
68.04 2.1 69
68.0521 0.8 26
69.0483 16 527
79.0314 0.6 19
81.0466 4.3 141
82.0545 2 65
83.063 21.1 695
85.0412 1.1 36
93.0323 0.4 13
93.0461 0.6 19
94.0424 1.6 52
95.0497 1.2 39
96.0563 2 65
97.0405 1.1 36
99.0812 1.8 59
108.0556 12.9 425
109.0394 5.5 181
110.0716 26.6 877
111.0547 1.1 36
113.034 4.2 138
122.058 8.7 286
123.0427 14.3 471
123.0665 0.6 19
135.066 6.9 227
136.0504 1.3 42
137.0829 3.9 128
138.0662 30.3 999
148.0361 0.7 23
163.062 10.6 349
181.0718 5.9 194
181.0908 0.5 16
193.072 0.4 13
//