ACCESSION: MSBNK-Eawag-EQ01153609
RECORD_TITLE: Abacavir 5`-carboxylate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-014i-9000000000-4c8ea7cffd3683b69958
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.18
53.0135 C2HN2+ 1 53.0134 1.98
53.0388 C4H5+ 1 53.0386 4.75
54.0213 C2H2N2+ 1 54.0212 1.37
55.0291 C2H3N2+ 1 55.0291 -0.4
55.0543 C4H7+ 1 55.0542 0.88
65.0134 C3HN2+ 1 65.0134 -0.49
65.0385 C5H5+ 1 65.0386 -0.57
66.0213 C3H2N2+ 1 66.0212 1.45
67.0292 C3H3N2+ 1 67.0291 1.5
67.054 C5H7+ 1 67.0542 -2.68
68.0243 C2H2N3+ 1 68.0243 -0.21
68.0493 C4H6N+ 1 68.0495 -2.2
78.0339 C5H4N+ 1 78.0338 0.46
80.0243 C3H2N3+ 1 80.0243 0.23
81.032 C3H3N3+ 1 81.0321 -1.43
82.0399 C3H4N3+ 1 82.04 -0.44
92.0243 C4H2N3+ 1 92.0243 0.14
107.0351 C4H3N4+ 1 107.0352 -0.95
108.0431 C4H4N4+ 1 108.043 0.63
109.051 C4H5N4+ 1 109.0509 1.28
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
51.0229 602023.4 84
53.0135 902848.4 126
53.0388 337583 47
54.0213 1277919.8 179
55.0291 5273655.5 739
55.0543 649288.8 91
65.0134 2893755 405
65.0385 7121543 999
66.0213 1090029.8 152
67.0292 1470740.1 206
67.054 1614615 226
68.0243 2029178 284
68.0493 353625.7 49
78.0339 637223.4 89
80.0243 1971932.5 276
81.032 944505.5 132
82.0399 678862.4 95
92.0243 1936612.2 271
107.0351 1024713.1 143
108.0431 1109925.5 155
109.051 857677.9 120
//
