ACCESSION: MSBNK-BAFG-CSL2311107730
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-9000000000-c5f4051d08b5983d2c1b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.0422 0.7 122
  43.0579 0.5 87
  45.0046 0.6 105
  51.0277 1.1 192
  53.0199 3.6 630
  53.0327 0.4 70
  53.0406 0.6 105
  54.0261 2.2 385
  55.0341 2.9 508
  56.0537 0.5 87
  65.0163 2.5 438
  65.0422 5.7 999
  66.0243 1.8 315
  66.0368 0.5 87
  66.0521 0.6 105
  67.0322 1.4 245
  67.0581 2.6 455
  68.0277 2.9 508
  68.055 0.6 105
  76.0187 0.6 105
  79.0336 0.6 105
  80.0273 1.1 192
  81.0402 1 175
  83.0521 0.4 70
  92.0247 1 175
  93.0348 0.5 87
  94.0409 0.4 70
  106.0389 0.5 87
  108.0423 0.6 105
//