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
//