ACCESSION: MSBNK-BAFG-CSL2311107727
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 110 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$NAME: Abacavir carboxylic acid
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₄H₁₆N₆O₂
CH$EXACT_MASS: 300.1335
CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N
CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)
CH$LINK: CAS 384380-52-3
CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 5.194 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1408
MS$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$SPLASH: splash10-066r-9300000000-4eecc707890fdc4f616f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0451 0.5 42
  52.0258 0.7 59
  53.0183 2.7 230
  54.0256 1.3 111
  54.0385 0.5 42
  55.0339 4.8 409
  55.0583 1.3 111
  65.017 1.5 128
  65.042 11.7 999
  66.0239 1.8 153
  66.0351 0.5 42
  66.048 0.7 59
  67.0325 1.6 136
  67.0441 0.5 42
  67.0575 4.1 350
  68.0272 3.5 298
  76.0174 0.4 34
  78.0368 1.2 102
  79.0299 0.6 51
  80.0261 3.4 290
  80.0376 0.5 42
  81.0334 1.3 111
  81.0454 0.9 76
  82.0415 1.3 111
  83.0505 0.9 76
  92.0244 3.4 290
  92.0433 0.4 34
  93.0444 0.7 59
  94.0409 0.9 76
  103.0319 0.6 51
  105.0438 0.6 51
  106.0402 1.7 145
  107.0352 4.1 350
  108.0422 4.4 375
  109.0499 2 170
  118.0403 0.5 42
  119.0358 0.4 34
  120.0596 0.5 42
  121.0488 0.5 42
  133.0391 0.9 76
  134.0471 1.8 153
  148.0598 0.6 51
//