ACCESSION: MSBNK-BAFG-CSL2311107841
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-056r-9700000000-58ef2a3760f0ca70bd83
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0407 4.1 25
  53.0201 3.4 21
  54.0273 2.5 15
  55.035 11.2 70
  56.0544 1.7 10
  58.0693 5.6 35
  65.018 5.1 32
  65.0426 4.7 29
  66.0239 2.9 18
  66.0374 1.8 11
  67.0581 24.5 154
  68.0273 4.9 30
  68.0532 3.8 23
  77.0424 158.5 999
  78.0362 5.7 35
  79.0572 57.9 364
  80.0268 20 126
  80.0502 1.9 11
  81.0349 4.5 28
  81.0454 2.4 15
  82.042 12.4 78
  92.0257 22.1 139
  93.0337 2.2 13
  93.0461 3.7 23
  94.0412 6.9 43
  95.0611 6 37
  105.0437 6.1 38
  106.0265 1.9 11
  106.0399 3.8 23
  107.0358 70.3 443
  108.0434 44.3 279
  109.051 35.8 225
  119.0351 8.5 53
  120.0548 5 31
  121.0507 2.7 17
  123.0538 2.9 18
  130.0402 1.7 10
  132.0543 3.3 20
  133.038 15 94
  134.0465 71.1 448
  147.0672 1.7 10
  148.0617 2.5 15
  149.0726 2.2 13
  150.0644 15 94
  174.079 2.2 13
  175.0721 11.3 71
//