ACCESSION: MSBNK-BAFG-CSL2311107732
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a59-5900000000-a3451d63a3321022aec1
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  43.0367 1.2 35
  52.0239 0.8 23
  53.0197 1.5 43
  53.0423 0.7 20
  54.0264 0.8 23
  55.0341 4.7 137
  55.0584 1.4 41
  56.0537 0.9 26
  58.0699 2.2 64
  65.0176 1.9 55
  65.0425 19.4 568
  66.0256 0.9 26
  66.0384 0.6 17
  67.0323 2 58
  67.0575 14.6 427
  68.0271 1 29
  68.0522 1.4 41
  78.0355 2.4 70
  79.03 0.4 11
  79.0431 0.6 17
  80.027 9 263
  80.0479 0.6 17
  81.034 3.1 90
  81.0455 1.5 43
  82.0421 5 146
  83.0513 3.6 105
  92.0252 9.3 272
  93.0394 4.8 140
  94.0401 2.5 73
  95.0611 2.3 67
  103.0305 0.7 20
  105.0453 3.4 99
  106.027 0.5 14
  106.039 1.2 35
  107.0354 29.8 873
  108.043 21.3 624
  109.051 19.1 559
  109.0748 0.5 14
  118.039 0.6 17
  119.0353 3.9 114
  120.0547 2.1 61
  121.05 1.7 49
  122.0702 0.6 17
  123.0537 1 29
  130.0416 0.5 14
  131.0401 0.4 11
  132.0564 1.7 49
  133.0392 6.5 190
  133.066 0.6 17
  134.0462 34.1 999
  135.0559 1 29
  136.0615 0.7 20
  145.0511 0.7 20
  147.0655 1.1 32
  148.0623 1.7 49
  149.0689 0.7 20
  149.0826 1.1 32
  150.0645 5.8 169
  157.0492 0.6 17
  162.0778 0.5 14
  172.0585 0.4 11
  173.0711 0.7 20
  174.0779 1.2 35
  175.0724 5.9 172
//