ACCESSION: MSBNK-Eawag-EQ01151407
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252
AC$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$SPLASH: splash10-06ri-4900000000-c54d066e40db10e94cd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0134 C2HN2+ 1 53.0134 0.4
  55.0291 C2H3N2+ 1 55.0291 -0.33
  65.0134 C3HN2+ 1 65.0134 0.1
  67.0292 C3H3N2+ 1 67.0291 1.84
  68.013 C3H2NO+ 1 68.0131 -1.52
  80.0242 C3H2N3+ 1 80.0243 -1.01
  82.0399 C3H4N3+ 1 82.04 -0.53
  93.0082 C4HN2O+ 1 93.0083 -1.09
  107.0352 C4H3N4+ 1 107.0352 0.12
  109.051 C4H5N4+ 1 109.0509 1.42
  110.0348 C4H4N3O+ 1 110.0349 -0.53
  128.0456 C4H6N3O2+ 1 128.0455 0.94
  134.0465 C5H4N5+ 1 134.0461 3.19
  135.0301 C5H3N4O+ 1 135.0301 -0.27
  152.0571 C5H6N5O+ 1 152.0567 2.52
  153.0408 C5H5N4O2+ 1 153.0407 0.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0134 125384.9 33
  55.0291 1416054.2 376
  65.0134 131118.9 34
  67.0292 147682.6 39
  68.013 119381.7 31
  80.0242 911243.4 241
  82.0399 765711.4 203
  93.0082 403728.9 107
  107.0352 576763.4 153
  109.051 143704.9 38
  110.0348 1991817.6 528
  128.0456 205624.7 54
  134.0465 173403.3 46
  135.0301 3762310 999
  152.0571 186054.8 49
  153.0408 1006165.1 267
//