ACCESSION: MSBNK-Eawag-EQ01100104
RECORD_TITLE: Abacavir; 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 11001
CH$NAME: Abacavir
CH$NAME: {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
CH$NAME: [4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N6O
CH$EXACT_MASS: 286.1542092
CH$SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)
CH$LINK: PUBCHEM
CID:1971
CH$LINK: INCHIKEY
MCGSCOLBFJQGHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1895
AC$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 50-314
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 3.267 min
MS$FOCUSED_ION: BASE_PEAK 287.1609
MS$FOCUSED_ION: PRECURSOR_M/Z 287.1615
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$SPLASH: splash10-0006-2900000000-c9e1224bd422930ab0da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.38
67.0543 C5H7+ 1 67.0542 0.39
77.0386 C6H5+ 1 77.0386 0.76
79.0542 C6H7+ 1 79.0542 -0.7
95.0489 C6H7O+ 1 95.0491 -2.29
97.0647 C6H9O+ 1 97.0648 -0.64
109.0508 C4H5N4+ 1 109.0509 -0.96
134.0459 C5H4N5+ 1 134.0461 -1.59
136.0617 C5H6N5+ 1 136.0618 -0.29
147.066 C7H7N4+ 1 147.0665 -3.67
149.0821 C7H9N4+ 1 149.0822 -0.62
150.0647 C5H6N6+ 1 150.0648 -0.87
151.0724 C5H7N6+ 1 151.0727 -1.96
163.072 C6H7N6+ 1 163.0727 -4.36
164.0928 C7H10N5+ 1 164.0931 -1.36
174.0775 C8H8N5+ 1 174.0774 0.24
191.1039 C8H11N6+ 1 191.104 -0.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0651 16540161 56
67.0543 8112937.5 27
77.0386 5591291.5 19
79.0542 75740832 258
95.0489 1538779.5 5
97.0647 2218722.2 7
109.0508 10207856 34
134.0459 13887553 47
136.0617 2938181 10
147.066 1883417.6 6
149.0821 9796734 33
150.0647 73261408 249
151.0724 1763754.4 6
163.072 5434409.5 18
164.0928 11601687 39
174.0775 46292336 157
191.1039 292981120 999
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