ACCESSION: MSBNK-Eawag-EQ01153604
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.369 min
MS$FOCUSED_ION: BASE_PEAK 301.1404
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1408
MS$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: splash10-0006-1900000000-1ac85c1efcd65fe777c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.37
58.0651 C3H8N+ 1 58.0651 -0.38
65.0384 C5H5+ 1 65.0386 -2.57
67.0542 C5H7+ 1 67.0542 -0.75
83.0491 C5H7O+ 1 83.0491 0.07
83.0601 C4H7N2+ 1 83.0604 -3.73
93.0335 C6H5O+ 1 93.0335 -0.41
109.0508 C4H5N4+ 1 109.0509 -0.89
111.044 C6H7O2+ 1 111.0441 -0.7
122.0713 C6H8N3+ 1 122.0713 0.59
134.0461 C5H4N5+ 1 134.0461 -0.33
136.0616 C5H6N5+ 1 136.0618 -1.08
147.0661 C7H7N4+ 1 147.0665 -2.94
149.0823 C7H9N4+ 1 149.0822 0.71
150.0647 C5H6N6+ 1 150.0648 -0.67
151.0728 C5H7N6+ 1 151.0727 0.66
163.0723 C6H7N6+ 1 163.0727 -2.58
164.093 C7H10N5+ 1 164.0931 -0.43
174.0774 C8H8N5+ 1 174.0774 -0.37
175.0732 C7H7N6+ 2 175.0727 3.23
191.1039 C8H11N6+ 1 191.104 -0.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0543 589231.6 5
58.0651 7127691.5 66
65.0384 2822906.5 26
67.0542 17534026 163
83.0491 5556068.5 51
83.0601 603696 5
93.0335 2980165.5 27
109.0508 5956023.5 55
111.044 4692091 43
122.0713 882183.8 8
134.0461 6999284 65
136.0616 1198954.6 11
147.0661 983668.1 9
149.0823 5138755 48
150.0647 31314894 292
151.0728 544586.7 5
163.0723 2593896.5 24
164.093 5260231 49
174.0774 21710708 203
175.0732 412303.8 3
191.1039 106808904 999
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