MassBank Record: MSBNK-BAFG-CSL2311094288
ACCESSION: MSBNK-BAFG-CSL2311094288
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-9400000000-413ac5cb1a0295e7b142
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
42.0428 20.9 999
43.0264 19.4 927
53.0188 1.1 52
54.0384 0.7 33
56.0545 4.3 205
67.0332 18.4 879
68.0406 5.2 248
69.0487 9.5 454
69.0652 0.7 33
70.0325 0.4 19
77.0391 0.5 23
79.0336 0.8 38
81.0472 2.5 119
82.0543 1.5 71
83.0627 12.8 611
85.0414 1.4 66
93.0467 0.4 19
94.0416 1.6 76
95.0494 1.3 62
96.0561 1.2 57
99.0805 0.6 28
108.0553 5.3 253
109.0392 2.1 100
109.0559 0.6 28
110.0716 8.2 391
111.0532 0.5 23
113.0339 2 95
122.0583 6.3 301
122.0832 0.6 28
123.0433 12.1 578
123.0703 0.4 19
135.0676 1.2 57
137.0844 0.8 38
138.0667 5.5 262
148.0361 0.5 23
163.0627 2.6 124
181.0729 1.1 52
//