ACCESSION: MSBNK-BAFG-CSL2311107842
RECORD_TITLE: Abacavir; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00or-9000000000-4c28ae51ad4a84c714fe
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  38.0109 0.7 21
  40.0274 1.7 52
  42.0421 2 62
  43.0389 4.1 127
  43.0581 0.8 24
  52.0236 1.9 58
  52.0369 0.4 12
  53.0188 7.8 241
  53.043 0.8 24
  54.0275 2.6 80
  55.0353 2.3 71
  56.0544 0.6 18
  65.0182 6.4 198
  65.0425 3.5 108
  66.025 2.4 74
  66.0487 0.5 15
  67.0314 1.1 34
  67.0457 0.4 12
  67.058 6.5 201
  68.0279 5.1 158
  68.0416 0.4 12
  74.0223 0.8 24
  76.0228 0.7 21
  77.0416 32.2 999
  77.0764 0.7 21
  78.0477 0.7 21
  79.0559 2.2 68
  80.0273 0.9 27
  92.0252 0.7 21
  109.0499 0.4 12
//