ACCESSION: MSBNK-BAFG-CSL2311107840
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ke9-3900000000-4eed7a3c3e503f8dac29
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0368 3.1 12
  55.0343 5.1 20
  56.0547 2.9 11
  58.0709 19.4 76
  65.0438 2.8 11
  67.0588 23.4 92
  68.0548 2.6 10
  77.0427 132.4 522
  78.0363 3.9 15
  79.0581 114.3 451
  80.0271 11.1 43
  82.0425 11 43
  92.0259 15.2 60
  93.046 4.7 18
  94.0418 6.5 25
  95.0618 9.3 36
  105.0455 10.2 40
  106.0397 4.9 19
  107.0367 77 304
  108.044 55.1 217
  109.0519 78.5 309
  119.0355 20.8 82
  120.0555 12.6 49
  121.0518 6.1 24
  122.0713 11.3 44
  123.0537 6.8 26
  132.0557 11.3 44
  133.0395 22.1 87
  134.0473 253 999
  135.054 4.6 18
  136.0616 6.9 27
  147.0668 16.4 64
  148.0613 6.2 24
  149.0819 24.8 97
  150.066 160.2 632
  151.0729 5.2 20
  163.0733 8.7 34
  164.093 7.2 28
  173.0706 4.3 16
  174.0779 61.2 241
  175.0729 37.1 146
  191.1038 19.5 76
//