ACCESSION: MSBNK-BAFG-CSL2311107726
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0aor-9400000000-65fc2c7443116f3cc908
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  40.0265 0.6 38
  42.0427 0.5 32
  43.0369 1 64
  45.0077 0.5 32
  52.023 0.4 25
  53.0185 2.4 155
  53.0412 0.4 25
  54.0274 1.4 90
  54.0441 0.5 32
  55.035 5.5 356
  55.0595 1.1 71
  56.0457 0.5 32
  58.0684 0.5 32
  65.0172 1.2 77
  65.0429 15.4 999
  66.024 2.7 175
  67.033 1.4 90
  67.0419 0.6 38
  67.0579 6.1 395
  68.0284 2.1 136
  68.0528 1 64
  68.0654 0.7 45
  78.0364 1.6 103
  79.0308 0.7 45
  80.0272 5.6 363
  80.054 0.5 32
  81.0339 1.4 90
  81.0483 1.1 71
  82.0418 2.6 168
  83.0506 1.6 103
  92.0258 4.4 285
  92.0399 0.6 38
  93.0341 1.4 90
  93.0502 0.4 25
  94.0404 1.7 110
  94.0532 0.4 25
  95.0598 0.6 38
  103.0296 0.5 32
  105.0454 0.9 58
  106.0401 1.2 77
  107.036 9.9 642
  108.0439 7 454
  109.0511 4.7 304
  119.0362 1 64
  120.0555 0.8 51
  121.0526 0.5 32
  122.0593 0.4 25
  133.0389 1.6 103
  133.0549 0.5 32
  134.0459 4.6 298
  175.0701 0.7 45
//