ACCESSION: MSBNK-BAFG-CSL2311107846
RECORD_TITLE: Abacavir; 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$NAME: Abacavir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₈N₆O
CH$EXACT_MASS: 286.1542
CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
CH$LINK: CAS 136470-78-5
CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-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 5.094 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.1615
MS$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$SPLASH: splash10-004i-9400000000-06d08466fa7647892b28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  43.039 5.4 39
  53.0204 3.9 28
  53.0448 1.5 10
  54.0267 3.4 24
  54.0389 2.3 16
  55.0351 13.7 99
  58.0708 2.2 15
  65.0183 10 72
  65.0417 6.7 48
  66.0251 3.3 23
  66.0372 1.9 13
  67.0588 22.2 161
  68.0279 4.8 34
  68.0523 2.9 21
  77.0427 137.7 999
  78.0376 4.8 34
  79.0578 40.6 294
  80.027 15.5 112
  81.0358 4.7 34
  81.0474 1.6 11
  82.0425 7.4 53
  92.0262 15.8 114
  93.0335 1.5 10
  93.0468 2.2 15
  94.0412 4.6 33
  95.0606 2.2 15
  105.0448 4 29
  106.0277 1.4 10
  106.0402 4.9 35
  107.0361 38.8 281
  108.0438 29.9 216
  109.0517 19.1 138
  119.0352 4 29
  121.0514 2.2 15
  132.0561 1.9 13
  133.0421 9.1 66
  134.0471 23.5 170
  150.0641 3 21
  175.0725 5.5 39
//