ACCESSION: MSBNK-BAFG-CSL2311107736
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ul3-1900000000-6f9baa8c96f0e52c4ca4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.059 2.7 17
  58.0696 14.3 90
  65.0429 17.9 113
  67.058 36.2 229
  80.0272 2 12
  82.0423 3.2 20
  83.0508 14.4 91
  92.0251 2.8 17
  93.0341 8.4 53
  94.0402 1.6 10
  95.0604 3.7 23
  105.0442 3 19
  107.0352 15.6 99
  108.0433 14 88
  109.0512 38.2 242
  111.0429 4.7 29
  119.0355 9.8 62
  120.0557 5.7 36
  121.0506 2.1 13
  122.0707 7.1 45
  123.0529 1.9 12
  132.0549 5.7 36
  133.043 7 44
  134.0465 115.7 734
  135.0553 2.2 13
  136.0606 6.1 38
  147.0657 13.6 86
  148.0615 3.4 21
  149.0817 22.7 144
  150.0652 157.3 999
  151.0726 9.5 60
  157.0516 3 19
  162.0767 1.8 11
  163.0718 6.6 41
  164.0919 15.1 95
  173.0684 3.6 22
  174.0775 89 565
  175.0717 16.7 106
  191.104 87.4 555
//