ACCESSION: MSBNK-Eawag-EQ01151408
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a59-9200000000-4ed732502222a31ab445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0134 C2HN2+ 1 53.0134 -0.68
  55.0291 C2H3N2+ 1 55.0291 -0.33
  65.0133 C3HN2+ 1 65.0134 -1.19
  67.0292 C3H3N2+ 1 67.0291 2.18
  68.0132 C3H2NO+ 1 68.0131 1.4
  68.0243 C2H2N3+ 1 68.0243 0.13
  80.0243 C3H2N3+ 1 80.0243 -0.81
  82.0401 C3H4N3+ 1 82.04 1.61
  93.0084 C4HN2O+ 1 93.0083 0.64
  107.0354 C4H3N4+ 1 107.0352 1.98
  110.0349 C4H4N3O+ 1 110.0349 -0.32
  135.0302 C5H3N4O+ 1 135.0301 0.41
  153.041 C5H5N4O2+ 1 153.0407 2.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0134 448336.2 231
  55.0291 1937656.2 999
  65.0133 319032.5 164
  67.0292 144459.9 74
  68.0132 153199.7 78
  68.0243 79122.6 40
  80.0243 844844.6 435
  82.0401 424481.8 218
  93.0084 282894.6 145
  107.0354 205385.3 105
  110.0349 514992.1 265
  135.0302 620026.3 319
  153.041 160582.8 82
//