ACCESSION: MSBNK-Eawag-EQ01151454
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0l06-2900000000-f0d5e9dac9cfd4a93cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0141 C2H3O2- 1 59.0139 3.37
65.0144 C3HN2- 1 65.0145 -1.3
65.9984 C3NO- 1 65.9985 -1.73
66.0098 C2N3- 1 66.0098 0.2
67.0302 C3H3N2- 1 67.0302 -0.25
82.041 C3H4N3- 1 82.0411 -1.37
92.0254 C4H2N3- 1 92.0254 -0.11
94.0413 C4H4N3- 1 94.0411 2.6
106.0285 C4H2N4- 1 106.0285 -0.33
107.0364 C4H3N4- 1 107.0363 0.83
108.0203 C4H2N3O- 1 108.0203 0.04
119.0363 C5H3N4- 1 119.0363 0.05
120.0203 C5H2N3O- 1 120.0203 0.05
124.0394 C4H4N4O- 1 124.0391 2.35
125.0466 C4H5N4O- 1 125.0469 -2.35
126.0309 C4H4N3O2- 1 126.0309 0.4
133.0156 C5HN4O- 1 133.0156 -0.13
135.0312 C5H3N4O- 1 135.0312 -0.09
144.0315 C6H2N5- 1 144.0316 -0.39
149.0343 C5H3N5O- 1 149.0343 -0.02
150.0422 C5H4N5O- 1 150.0421 0.2
162.0421 C6H4N5O- 1 162.0421 0.02
181.0732 C7H9N4O2- 1 181.0731 0.45
182.057 C7H8N3O3- 1 182.0571 -0.68
224.0789 C8H10N5O3- 1 224.0789 0.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.0141 34705.5 19
65.0144 240075.2 137
65.9984 113317.7 64
66.0098 349756.2 199
67.0302 169567 96
82.041 49097.7 28
92.0254 1748054.2 999
94.0413 60415.8 34
106.0285 491243 280
107.0364 206204.1 117
108.0203 463925.9 265
119.0363 1346105 769
120.0203 822651.2 470
124.0394 39430.3 22
125.0466 124442.8 71
126.0309 38197.4 21
133.0156 871567.3 498
135.0312 358089.8 204
144.0315 46149.6 26
149.0343 857249.1 489
150.0422 1704726.5 974
162.0421 787103 449
181.0732 53248.7 30
182.057 290265.8 165
224.0789 552421.5 315
//
