ACCESSION: MSBNK-BAFG-CSL2311107837
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0f96-2900000000-3c41ec7f3a7c9be1ded0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0709 19.4 68
  67.0582 14.8 52
  77.0424 56.2 198
  79.0581 117.4 415
  82.0423 3.8 13
  92.0271 3.9 13
  95.0617 2.9 10
  105.0451 3.9 13
  107.0362 19.1 67
  108.0436 16.8 59
  109.0519 47.7 168
  119.036 10.3 36
  120.0557 6.7 23
  122.0711 9 31
  132.0556 6.9 24
  133.0393 3.6 12
  134.0472 91.7 324
  136.0621 8.8 31
  147.0667 13.4 47
  148.0611 3.9 13
  149.0822 34.4 121
  150.0657 190.9 675
  151.0726 6.5 22
  163.0728 17.8 62
  164.0934 30.1 106
  174.0782 125.2 442
  175.0724 12.1 42
  176.08 3.7 13
  191.1039 282.5 999
  287.1609 46.6 164
//