ACCESSION: MSBNK-Eawag-EQ01153654
RECORD_TITLE: Abacavir 5`-carboxylate; 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 11536
CH$NAME: Abacavir 5`-carboxylate
CH$NAME: 4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N6O2
CH$EXACT_MASS: 300.1334738
CH$SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)C(=O)O
CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)
CH$LINK: PUBCHEM
CID:76460731
CH$LINK: INCHIKEY
OCSMNHMMTKMVCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28571782
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.380 min
MS$FOCUSED_ION: BASE_PEAK 299.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1262
MS$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: splash10-000j-0900000000-260bbba4d81ee9d0edea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0098 C2N3- 1 66.0098 0.2
66.035 C4H4N- 1 66.0349 0.92
81.0458 C4H5N2- 1 81.0458 -0.33
82.0409 C3H4N3- 1 82.0411 -1.93
93.0458 C5H5N2- 1 93.0458 -0.21
106.0284 C4H2N4- 1 106.0285 -0.47
107.0363 C4H3N4- 1 107.0363 -0.1
120.0568 C6H6N3- 1 120.0567 0.3
131.0238 C5HN5- 1 131.0237 0.25
132.0316 C5H2N5- 1 132.0316 0.04
134.0475 C5H4N5- 1 134.0472 1.78
147.0676 C7H7N4- 1 147.0676 -0.24
148.0503 C5H4N6- 1 148.0503 0.02
149.058 C5H5N6- 1 149.0581 -1.09
161.0579 C6H5N6- 1 161.0581 -1.65
172.0631 C8H6N5- 1 172.0629 1.35
189.0894 C8H9N6- 1 189.0894 -0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
66.0098 332228.8 85
66.035 130097.5 33
81.0458 90423.8 23
82.0409 65120 16
93.0458 119419 30
106.0284 622859.3 160
107.0363 1037995.7 267
120.0568 233880.7 60
131.0238 143342 36
132.0316 1348663.8 347
134.0475 57256.6 14
147.0676 873917.2 225
148.0503 1226666.6 316
149.058 55190.6 14
161.0579 100614.5 25
172.0631 80328.1 20
189.0894 3873199.8 999
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