ACCESSION: MSBNK-Eawag-EQ01153659
RECORD_TITLE: Abacavir 5`-carboxylate; LC-ESI-QFT; MS2; CE: 180%; 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 11536

CH$NAME: Abacavir 5`-carboxylate
CH$NAME: 4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₆O₂
CH$EXACT_MASS: 300.1334738
CH$SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)C(=O)O
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: PUBCHEM CID:76460731
CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28571782

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326
AC$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 3.380 min

MS$FOCUSED_ION: BASE_PEAK 299.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1262
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$SPLASH: splash10-014i-9100000000-8957368a44bd2f44dd16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.07
  65.0145 C3HN2- 1 65.0145 -0.95
  66.0098 C2N3- 1 66.0098 -0.04
  79.0174 C3HN3- 1 79.0176 -1.92
  90.0098 C4N3- 1 90.0098 -0.15
  106.0285 C4H2N4- 1 106.0285 0.39
  107.0361 C4H3N4- 1 107.0363 -2.24
  117.0208 C5HN4- 1 117.0207 1.32
  131.0239 C5HN5- 1 131.0237 0.95
  132.0317 C5H2N5- 1 132.0316 1.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  64.0067 207891 200
  65.0145 20913.5 20
  66.0098 1034880 999
  79.0174 13825.6 13
  90.0098 101346.3 97
  106.0285 154496.4 149
  107.0361 63923.3 61
  117.0208 19676.4 18
  131.0239 18580.5 17
  132.0317 33494.3 32
//