ACCESSION: MSBNK-Eawag-EQ01151453
RECORD_TITLE: Acyclovir; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0fk9-1940000000-65a19b969510f031b32c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.01
65.0146 C3HN2- 1 65.0145 0.58
65.9985 C3NO- 1 65.9985 -0.34
66.0097 C2N3- 1 66.0098 -0.38
67.0301 C3H3N2- 1 67.0302 -1.05
90.0099 C4N3- 1 90.0098 1.8
92.0253 C4H2N3- 1 92.0254 -0.78
94.0412 C4H4N3- 1 94.0411 1.54
106.0287 C4H2N4- 1 106.0285 1.47
107.0362 C4H3N4- 1 107.0363 -0.88
108.0204 C4H2N3O- 1 108.0203 0.25
119.0363 C5H3N4- 1 119.0363 -0.08
120.0203 C5H2N3O- 1 120.0203 -0.65
124.0388 C4H4N4O- 1 124.0391 -1.89
125.0469 C4H5N4O- 1 125.0469 -0.15
133.0155 C5HN4O- 1 133.0156 -0.7
135.0311 C5H3N4O- 1 135.0312 -0.65
149.0343 C5H3N5O- 1 149.0343 -0.13
150.0421 C5H4N5O- 1 150.0421 -0.21
162.0421 C6H4N5O- 1 162.0421 -0.45
181.0733 C7H9N4O2- 1 181.0731 1.04
182.0571 C7H8N3O3- 1 182.0571 -0.26
224.0789 C8H10N5O3- 1 224.0789 -0.22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
59.0139 24199.2 5
65.0146 112099.5 24
65.9985 63156.8 13
66.0097 235596.3 51
67.0301 133246.2 29
90.0099 28499.7 6
92.0253 583465.6 127
94.0412 58032.9 12
106.0287 61378.5 13
107.0362 123271.2 26
108.0204 258358 56
119.0363 738021.8 161
120.0203 526713.3 115
124.0388 25621.8 5
125.0469 133113.1 29
133.0155 326161.5 71
135.0311 443444.7 96
149.0343 713287.9 156
150.0421 2970478 649
162.0421 1573840.9 344
181.0733 99959.4 21
182.0571 655687.6 143
224.0789 4567376.5 999
//
