ACCESSION: MSBNK-Eawag-EQ01100108
RECORD_TITLE: Abacavir; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-056r-9300000000-ab8355f811fd6963003f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.79
51.0229 C4H3+ 1 51.0229 -1.24
53.0386 C4H5+ 1 53.0386 1.23
54.0213 C2H2N2+ 1 54.0212 1.44
55.029 C2H3N2+ 1 55.0291 -1.02
56.0494 C3H6N+ 1 56.0495 -1.27
58.0651 C3H8N+ 1 58.0651 0.41
65.0133 C3HN2+ 1 65.0134 -1.78
65.0388 C5H5+ 1 65.0386 2.71
66.0213 C3H2N2+ 1 66.0212 0.64
67.0291 C3H3N2+ 1 67.0291 0.7
67.0542 C5H7+ 1 67.0542 -0.52
68.0243 C2H2N3+ 1 68.0243 -0.21
68.0494 C4H6N+ 1 68.0495 -1.08
77.0385 C6H5+ 1 77.0386 -0.62
78.0339 C5H4N+ 1 78.0338 0.55
79.0543 C6H7+ 1 79.0542 0.46
80.0243 C3H2N3+ 1 80.0243 0.14
81.0324 C3H3N3+ 1 81.0321 3.28
82.0401 C3H4N3+ 1 82.04 1.42
92.0243 C4H2N3+ 1 92.0243 -0.6
94.0399 C4H4N3+ 1 94.04 -0.63
95.049 C6H7O+ 1 95.0491 -1.81
105.0447 C6H5N2+ 1 105.0447 -0.62
107.0351 C4H3N4+ 1 107.0352 -1.3
108.0429 C4H4N4+ 1 108.043 -1.7
109.0508 C4H5N4+ 1 109.0509 -0.4
133.0383 C5H3N5+ 1 133.0383 -0.24
134.0459 C5H4N5+ 1 134.0461 -1.81
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0153 944172.3 20
51.0229 15330930 330
53.0386 5355247 115
54.0213 2167213 46
55.029 13424476 289
56.0494 1866117.1 40
58.0651 2129264.2 45
65.0133 4705236 101
65.0388 3518241.5 75
66.0213 1165720.2 25
67.0291 3162176.5 68
67.0542 12337165 266
68.0243 2166639.5 46
68.0494 2297890.8 49
77.0385 46284000 999
78.0339 1506717 32
79.0543 13137329 283
80.0243 6383003.5 137
81.0324 1378426.1 29
82.0401 5592790 120
92.0243 8894333 191
94.0399 1690112.2 36
95.049 13216049 285
105.0447 14020666 302
107.0351 16798486 362
108.0429 10447226 225
109.0508 9594735 207
133.0383 2179825.2 47
134.0459 10137084 218
//
