ACCESSION: MSBNK-BAFG-CSL2311109564
RECORD_TITLE: Fludarabine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Fludarabine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₀H₁₂FN₅O₄
CH$EXACT_MASS: 285.0873
CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F
CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)
CH$LINK: CAS 21679-14-1
CH$LINK: INCHIKEY HBUBKKRHXORPQB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4.674 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 286.0946
MS$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$SPLASH: splash10-053r-8900000000-3ce2d90cfaf86e84329c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0302 0.5 53
  53.0215 2.2 233
  55.0369 1.2 127
  57.0425 0.5 53
  65.0219 0.8 85
  67.0369 0.7 74
  68.0303 1.6 170
  69.039 0.6 63
  71.0192 1.5 159
  80.0297 5.8 616
  92.029 1.7 180
  93.0381 0.8 85
  107.0381 8.4 892
  134.0473 9.4 999
  154.0501 0.5 53
//