ACCESSION: MSBNK-Eawag-EQ01151457
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9200000000-1e87903e81e173bef1ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.09
  59.0139 C2H3O2- 1 59.0139 0.07
  64.0069 C3N2- 1 64.0067 3.64
  65.0145 C3HN2- 1 65.0145 -0.24
  65.9984 C3NO- 1 65.9985 -1.61
  66.0098 C2N3- 1 66.0098 -0.27
  67.0302 C3H3N2- 1 67.0302 0.77
  78.0096 C3N3- 1 78.0098 -1.7
  79.0176 C3HN3- 1 79.0176 0.4
  90.0099 C4N3- 1 90.0098 1.63
  92.0254 C4H2N3- 1 92.0254 -0.36
  106.0284 C4H2N4- 1 106.0285 -0.47
  107.0366 C4H3N4- 1 107.0363 2.61
  108.0204 C4H2N3O- 1 108.0203 0.6
  119.0363 C5H3N4- 1 119.0363 0.18
  120.0201 C5H2N3O- 1 120.0203 -1.66
  133.0156 C5HN4O- 1 133.0156 -0.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0036 97507.9 74
  59.0139 40360.7 30
  64.0069 53981 41
  65.0145 1313108.1 999
  65.9984 116840.2 88
  66.0098 529990 403
  67.0302 356438 271
  78.0096 42948.9 32
  79.0176 53576.7 40
  90.0099 35891.7 27
  92.0254 1068635.4 813
  106.0284 416848.6 317
  107.0366 26070.4 19
  108.0204 124511.8 94
  119.0363 195500.1 148
  120.0201 39226.3 29
  133.0156 155124.1 118
//