ACCESSION: MSBNK-Eawag-EQ01153603
RECORD_TITLE: Abacavir 5`-carboxylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0006-0900000000-86c0860d3d921247b790
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -1.17
65.0387 C5H5+ 1 65.0386 1.42
67.0542 C5H7+ 1 67.0542 -0.41
83.0491 C5H7O+ 1 83.0491 -0.76
93.0334 C6H5O+ 1 93.0335 -0.66
109.051 C4H5N4+ 1 109.0509 1.07
111.044 C6H7O2+ 1 111.0441 -0.08
134.0466 C5H4N5+ 1 134.0461 3.54
149.0816 C7H9N4+ 1 149.0822 -3.9
150.0649 C5H6N6+ 1 150.0648 0.25
163.0724 C6H7N6+ 1 163.0727 -1.55
164.0935 C7H10N5+ 1 164.0931 2.74
174.0774 C8H8N5+ 1 174.0774 0.16
191.1039 C8H11N6+ 1 191.104 -0.38
255.136 C13H15N6+ 1 255.1353 2.78
283.1294 C14H15N6O+ 1 283.1302 -2.85
301.1406 C14H17N6O2+ 1 301.1408 -0.61
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0651 1092390.5 4
65.0387 742229.3 3
67.0542 7694112 33
83.0491 2883687.2 12
93.0334 1616577.1 6
109.051 1510551.4 6
111.044 6289698 26
134.0466 1004441.4 4
149.0816 1132497.8 4
150.0649 8738356 37
163.0724 904617.8 3
164.0935 1938179.5 8
174.0774 6743103 28
191.1039 232913456 999
255.136 2373637.5 10
283.1294 1005080.1 4
301.1406 6999078 30
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