ACCESSION: MSBNK-BAFG-CSL2311107834
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-057i-6900000000-776cbf81f6f79fa5f033
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  42.0418 1.8 11
  43.0372 2.9 19
  53.0206 1.6 10
  55.0355 7.2 47
  56.055 2.6 17
  58.0699 9.6 63
  65.0177 3.7 24
  65.0429 3.1 20
  66.0356 1.8 11
  67.0323 2.4 15
  67.0588 23.3 153
  68.0289 2.3 15
  68.0528 2.8 18
  77.0428 151.4 999
  78.0365 5.5 36
  79.0577 80.4 530
  80.027 18.3 120
  81.0345 3.5 23
  81.0459 2.4 15
  82.0426 12.7 83
  92.0256 18 118
  93.0331 1.5 9
  93.0451 4.9 32
  94.0414 5.4 35
  95.0622 5.5 36
  105.0453 7.8 51
  106.039 2.3 15
  107.0362 78.7 519
  108.044 55.4 365
  109.0515 54.8 361
  119.0353 13.2 87
  120.0555 7.2 47
  121.0505 3.4 22
  122.0711 3.9 25
  123.0541 5.7 37
  130.0407 2 13
  132.0549 6.5 42
  133.0384 19.9 131
  134.0471 138.6 914
  135.0547 3 19
  136.0619 2.2 14
  147.0664 5.7 37
  148.0611 3.5 23
  149.0767 7.6 50
  150.0654 50.1 330
  173.0708 1.7 11
  174.0784 9.1 60
  175.0728 20.2 133
  191.1037 1.8 11
//