ACCESSION: MSBNK-Eawag-EQ01151406
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0f79-0900000000-d458b40599adccff64b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -0.54
  80.0243 C3H2N3+ 1 80.0243 0.33
  82.04 C3H4N3+ 1 82.04 -0.06
  93.0086 C4HN2O+ 1 93.0083 2.85
  107.0354 C4H3N4+ 1 107.0352 1.48
  109.0508 C4H5N4+ 1 109.0509 -0.47
  110.0349 C4H4N3O+ 1 110.0349 0.03
  122.0349 C5H4N3O+ 1 122.0349 0.29
  128.045 C4H6N3O2+ 1 128.0455 -3.47
  134.0457 C5H4N5+ 1 134.0461 -3.07
  135.0301 C5H3N4O+ 1 135.0301 -0.04
  136.0139 C5H2N3O2+ 1 136.0142 -1.67
  152.0567 C5H6N5O+ 1 152.0567 -0.09
  153.0407 C5H5N4O2+ 1 153.0407 -0.24
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.029 318084.1 32
  80.0243 166284.2 16
  82.04 342315.5 34
  93.0086 82887.8 8
  107.0354 304728.2 30
  109.0508 368017.5 37
  110.0349 3855462.2 388
  122.0349 119558.6 12
  128.045 252560.9 25
  134.0457 357532.4 36
  135.0301 9916855 999
  136.0139 58757.3 5
  152.0567 3122167 314
  153.0407 2319077.8 233
//