ACCESSION: MSBNK-Eawag-EQ01151452
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 30%; 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 11514

CH$NAME: Acyclovir
CH$NAME: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N₅O₃
CH$EXACT_MASS: 225.0861892
CH$SMILES: C1=NC2=C(N1COCCO)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
CH$LINK: CHEBI 2453
CH$LINK: PUBCHEM CID:2022
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1945

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-250
AC$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 1.167 min

MS$FOCUSED_ION: BASE_PEAK 224.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0789
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$SPLASH: splash10-00di-0290000000-bb2abdae46b20a828818
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0097 C2N3- 1 66.0098 -1.08
  92.0255 C4H2N3- 1 92.0254 0.63
  107.0361 C4H3N4- 1 107.0363 -2.24
  108.0201 C4H2N3O- 1 108.0203 -2.15
  119.0364 C5H3N4- 1 119.0363 0.31
  120.0203 C5H2N3O- 1 120.0203 -0.14
  133.0159 C5HN4O- 1 133.0156 2.05
  135.0316 C5H3N4O- 1 135.0312 2.51
  149.0347 C5H3N5O- 1 149.0343 2.43
  150.0422 C5H4N5O- 1 150.0421 0.61
  162.0422 C6H4N5O- 1 162.0421 0.11
  182.0572 C7H8N3O3- 1 182.0571 0.41
  224.079 C8H10N5O3- 1 224.0789 0.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  66.0097 71284.6 5
  92.0255 94474.5 6
  107.0361 34757.6 2
  108.0201 46151.9 3
  119.0364 115014.5 8
  120.0203 72305.8 5
  133.0159 34070.7 2
  135.0316 115315 8
  149.0347 144036.4 10
  150.0422 1497666.5 108
  162.0422 858343.9 62
  182.0572 208644.2 15
  224.079 13791939 999
//