ACCESSION: MSBNK-Eawag-EQ01151456
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-05mo-9800000000-f044cfd27b5d04beca67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0038 C3N- 1 50.0036 4.25
59.014 C2H3O2- 1 59.0139 2.08
65.0145 C3HN2- 1 65.0145 -0.24
65.9984 C3NO- 1 65.9985 -1.38
66.0098 C2N3- 1 66.0098 -0.04
67.0302 C3H3N2- 1 67.0302 -0.02
78.0099 C3N3- 1 78.0098 2.21
79.0178 C3HN3- 1 79.0176 2.04
82.0411 C3H4N3- 1 82.0411 0.58
90.0099 C4N3- 1 90.0098 1.63
92.0254 C4H2N3- 1 92.0254 -0.03
106.0285 C4H2N4- 1 106.0285 -0.04
107.0124 C4HN3O- 1 107.0125 -1.26
107.0361 C4H3N4- 1 107.0363 -2.24
108.0204 C4H2N3O- 1 108.0203 0.39
119.0363 C5H3N4- 1 119.0363 -0.2
120.0205 C5H2N3O- 1 120.0203 1.64
125.0469 C4H5N4O- 1 125.0469 0.21
126.0313 C4H4N3O2- 1 126.0309 2.82
133.0156 C5HN4O- 1 133.0156 0.1
144.0318 C6H2N5- 1 144.0316 1.41
149.0342 C5H3N5O- 1 149.0343 -0.84
150.0418 C5H4N5O- 1 150.0421 -2.45
162.0422 C6H4N5O- 1 162.0421 0.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0038 57589.2 24
59.014 49734.8 21
65.0145 881323.9 380
65.9984 102531.7 44
66.0098 345703.6 149
67.0302 249678.6 107
78.0099 39529.6 17
79.0178 48399.1 20
82.0411 58167 25
90.0099 48671.8 21
92.0254 2311772.2 999
106.0285 1079616.8 466
107.0124 32217.1 13
107.0361 136126.4 58
108.0204 440258.8 190
119.0363 809585.9 349
120.0205 273370.4 118
125.0469 88204.4 38
126.0313 46086.7 19
133.0156 673986.9 291
144.0318 27044.5 11
149.0342 157320 67
150.0418 120708.8 52
162.0422 41519.4 17
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