ACCESSION: MSBNK-Eawag-EQ01100103
RECORD_TITLE: Abacavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11001

CH$NAME: Abacavir
CH$NAME: {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
CH$NAME: [4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₆O
CH$EXACT_MASS: 286.1542092
CH$SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
CH$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)
CH$LINK: PUBCHEM CID:1971
CH$LINK: INCHIKEY MCGSCOLBFJQGHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1895

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.267 min

MS$FOCUSED_ION: BASE_PEAK 287.1609
MS$FOCUSED_ION: PRECURSOR_M/Z 287.1615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0006-0900000000-9e345ce43ee8e1e1c260
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.84
  67.0541 C5H7+ 1 67.0542 -1.43
  79.0541 C6H7+ 1 79.0542 -0.99
  97.0646 C6H9O+ 1 97.0648 -1.66
  109.051 C4H5N4+ 1 109.0509 0.79
  134.046 C5H4N5+ 1 134.0461 -0.56
  149.0816 C7H9N4+ 1 149.0822 -3.69
  150.0646 C5H6N6+ 1 150.0648 -1.69
  164.093 C7H10N5+ 1 164.0931 -0.33
  174.0767 C8H8N5+ 1 174.0774 -4.23
  191.1038 C8H11N6+ 1 191.104 -0.85
  287.1614 C14H19N6O+ 1 287.1615 -0.21
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0651 2477445.2 4
  67.0541 2012639.4 3
  79.0541 44478588 87
  97.0646 2010176.5 3
  109.051 2556469.5 5
  134.046 1426291 2
  149.0816 2557015 5
  150.0646 22472300 44
  164.093 2441685.5 4
  174.0767 8914962 17
  191.1038 509406912 999
  287.1614 18163652 35
//