ACCESSION: MSBNK-BAFG-CSL2311107734
RECORD_TITLE: Abacavir carboxylic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0kai-2900000000-8f109c06f1f858abec23
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0333 2.5 21
  55.059 3.4 28
  56.0537 1.3 11
  58.0701 9.3 79
  65.0427 21.1 179
  67.0326 1.3 11
  67.0579 30.2 256
  68.0521 1.8 15
  78.0362 1.9 16
  80.0271 5.2 44
  82.0417 5.6 47
  83.0511 9.1 77
  92.0258 6.1 51
  93.0346 7.9 67
  94.0402 2.8 23
  95.0611 5.2 44
  105.0447 3.8 32
  106.0401 1.7 14
  107.0353 34.5 293
  108.043 28.7 243
  109.0508 38 322
  111.0423 1.2 10
  119.0351 9.2 78
  120.0549 6.6 56
  121.0511 3.1 26
  122.071 5.7 48
  123.0539 1.9 16
  130.039 1.5 12
  132.0552 4.6 39
  133.0384 7.2 61
  133.0636 1.4 11
  134.0465 117.6 999
  135.0526 2.5 21
  136.061 3.9 33
  147.0666 6.3 53
  148.0612 3.2 27
  149.0807 11.8 100
  150.0649 74.9 636
  151.0719 3 25
  157.0515 1.2 10
  162.0765 2.3 19
  163.0715 4.1 34
  164.0934 3.5 29
  172.0639 1.3 11
  173.0695 2.5 21
  174.0773 30.8 261
  175.072 12.7 107
  191.1034 10.5 89
//