ACCESSION: MSBNK-Eawag-EQ01151409
RECORD_TITLE: Acyclovir; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252
AC$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 1.177 min

MS$FOCUSED_ION: BASE_PEAK 144.9877
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0935
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$SPLASH: splash10-0a4i-9000000000-b02314decbcdcd5fefce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0135 C2HN2+ 1 53.0134 1.48
  55.0291 C2H3N2+ 1 55.0291 0.22
  65.0134 C3HN2+ 1 65.0134 -0.37
  67.0291 C3H3N2+ 1 67.0291 0.02
  68.0245 C2H2N3+ 1 68.0243 2.82
  80.0242 C3H2N3+ 1 80.0243 -1.1
  82.0403 C3H4N3+ 1 82.04 4.21
  93.0085 C4HN2O+ 1 93.0083 2.11
  110.0349 C4H4N3O+ 1 110.0349 -0.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0135 502282.1 385
  55.0291 1301185.6 999
  65.0134 304763.6 233
  67.0291 46394.3 35
  68.0245 131129.1 100
  80.0242 422181.2 324
  82.0403 70023.2 53
  93.0085 73897.8 56
  110.0349 67012.7 51
//