ACCESSION: MSBNK-BAFG-CSL2311107839
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 120 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$NAME: Abacavir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₈N₆O
CH$EXACT_MASS: 286.1542
CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
CH$LINK: CAS 136470-78-5
CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 5.094 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.1615
MS$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$SPLASH: splash10-004i-9000000000-f7e57a07b59bc333134c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  40.028 2.1 27
  43.0509 0.8 10
  53.0195 7.7 101
  53.0448 0.8 10
  54.0273 2.5 32
  54.0375 1 13
  55.0343 6.2 81
  65.0173 10.7 140
  65.0431 4.2 55
  66.0242 3.4 44
  66.0354 1 13
  67.0338 2.1 27
  67.0579 13 171
  68.0282 6.4 84
  77.0421 75.9 999
  78.0442 2.1 27
  79.0311 1.1 14
  79.0567 13.5 177
  80.0283 4.2 55
  81.035 1 13
  81.0457 0.8 10
  82.0413 1.1 14
  92.0247 3.9 51
  94.041 2.1 27
  105.0444 0.8 10
  106.041 1.6 21
  107.0355 2.5 32
  108.0422 3.6 47
  109.0495 1.5 19
  119.036 0.8 10
  134.0451 0.9 11
//