ACCESSION: MSBNK-BAFG-CSL2311107733
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0api-9800000000-eca796445eccc93d653b
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  42.0464 0.4 21
  43.0365 1.4 75
  43.045 0.4 21
  51.029 0.4 21
  53.0186 2.2 118
  53.0355 0.5 27
  54.0259 2 108
  54.0402 0.6 32
  55.0347 5.4 291
  55.0592 2 108
  56.0518 0.5 27
  58.0704 0.8 43
  65.0159 0.7 37
  65.0424 16.4 885
  66.0243 2.1 113
  66.0375 0.6 32
  67.0332 1.6 86
  67.0573 9.6 518
  68.0261 1.7 91
  68.0513 1.6 86
  68.0644 0.5 27
  78.0364 3.1 167
  79.0313 1 54
  80.0261 8.5 459
  80.0522 0.8 43
  81.0333 3.2 172
  81.0466 1.3 70
  82.0406 3.4 183
  83.0499 2.9 156
  92.0249 8.7 469
  93.0341 2 108
  93.0457 1.5 81
  94.0404 2.7 145
  95.0593 1.1 59
  103.0283 0.5 27
  105.0434 1.5 81
  106.027 1.1 59
  106.0399 2.1 113
  107.0347 18.5 999
  108.0425 14.8 799
  109.0504 8.9 480
  118.0377 0.6 32
  119.0342 2.3 124
  120.0547 1.1 59
  121.0497 1.7 91
  123.0519 0.7 37
  131.0407 0.4 21
  132.0508 0.6 32
  133.0373 5.5 297
  134.0449 15.4 831
  135.0602 0.4 21
  136.0617 0.4 21
  145.0516 0.4 21
  148.0606 0.7 37
  149.076 0.7 37
  150.0638 1.4 75
  175.0717 3 162
//