ACCESSION: MSBNK-BAFG-CSL2311107835
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0zpl-2900000000-a6ca7eedbd7cc3e58f0f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0705 32 94
  67.0582 21.5 63
  77.0421 105.9 312
  79.0577 155.3 458
  80.0267 5.5 16
  82.042 7.3 21
  92.0255 6.9 20
  94.0409 4 11
  95.0609 5.9 17
  105.0446 7.7 22
  106.0397 3.6 10
  107.0355 36.3 107
  108.0434 33.9 100
  109.0513 130.1 383
  119.0347 21.9 64
  120.0553 10.8 31
  121.0497 5 14
  122.0709 15 44
  123.0538 4.6 13
  132.0549 12.7 37
  133.0378 8.5 25
  133.0493 9 26
  134.0465 270.4 797
  135.0528 4.8 14
  136.061 12.4 36
  147.0661 25.3 74
  148.0612 5.9 17
  149.0811 46.7 137
  150.065 338.6 999
  151.072 9.9 29
  163.0722 18.9 55
  164.0928 27.1 79
  173.068 4.5 13
  174.0774 195.1 575
  175.0717 27.1 79
  176.081 4.2 12
  191.1035 183.6 541
//