ACCESSION: MSBNK-BAFG-CSL2311107729
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a59-3900000000-4762f537d96b039ff4b0
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  43.0459 1.2 17
  55.033 3 42
  55.0584 2.3 32
  56.0546 1 14
  58.0713 5.1 72
  65.0182 1 14
  65.0424 19.5 276
  66.0381 0.8 11
  67.0316 1.2 17
  67.058 17.3 245
  68.0534 2.3 32
  78.0362 2.2 31
  79.0309 0.8 11
  80.0261 8.2 116
  81.033 2 28
  81.0481 1.2 17
  82.0419 5.9 83
  83.0518 6.3 89
  92.0253 9.1 128
  93.0393 6.5 92
  94.0405 2.2 31
  95.0611 3.1 43
  105.0438 5.2 73
  106.0395 2.3 32
  107.0351 35 495
  108.0433 24.2 342
  109.0507 25.8 365
  111.0425 0.7 9
  118.0402 1.1 15
  119.0344 5.9 83
  120.0554 4.2 59
  121.0511 1.6 22
  122.0709 1.9 26
  123.0534 2.3 32
  130.0405 1 14
  132.0416 0.9 12
  132.0538 3.3 46
  133.038 10 141
  133.0638 0.9 12
  134.0459 70.5 999
  135.0536 2.1 29
  136.0615 1.6 22
  147.0658 2.7 38
  148.0608 1.8 25
  149.0796 2.9 41
  150.0642 23 325
  151.0752 1 14
  157.0549 1 14
  162.0756 0.8 11
  163.0737 0.9 12
  173.0704 1 14
  174.0766 5.5 77
  175.0713 8.9 126
  191.1027 1.2 17
//