ACCESSION: MSBNK-BAFG-CSL2311107833
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9100000000-0d80d00928f23b18a2c3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0431 1.5 15
  43.0369 3.5 35
  43.0583 1.1 11
  52.0243 1.1 11
  53.0192 5.2 53
  53.0438 1.1 11
  54.0271 3.1 31
  54.039 1.2 12
  55.0347 9.7 99
  58.0696 1.2 12
  65.0177 11.4 116
  65.042 5 51
  66.0253 4 40
  66.0371 1.1 11
  67.0312 1.4 14
  67.0587 18.7 191
  68.0287 7 71
  68.0522 1.2 12
  77.0423 97.8 999
  78.0367 3.2 32
  79.0318 1.1 11
  79.0569 27.6 281
  80.0265 8.2 83
  80.0482 1.1 11
  81.0348 5.1 52
  82.0418 3.6 36
  92.0256 11 112
  93.0326 1 10
  94.0407 3.3 33
  95.061 1 10
  105.0447 1.9 19
  106.0398 3.1 31
  107.0356 15.7 160
  108.0429 12.2 124
  109.0509 7.1 72
  119.0354 1.6 16
  133.0438 3.3 33
  134.0462 7.4 75
  175.071 1.5 15
//