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
//