ACCESSION: MSBNK-Eawag-EQ01100109
RECORD_TITLE: Abacavir; 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 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 180 % (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$SPLASH: splash10-0zi0-9100000000-d7a3218ce71fc2898909
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.1
51.0229 C4H3+ 1 51.0229 -0.87
53.0386 C4H5+ 1 53.0386 -0.35
54.0213 C2H2N2+ 1 54.0212 0.52
55.0291 C2H3N2+ 1 55.0291 -0.05
65.0134 C3HN2+ 1 65.0134 -0.6
65.0386 C5H5+ 1 65.0386 0.6
66.0213 C3H2N2+ 1 66.0212 0.64
67.029 C3H3N2+ 1 67.0291 -0.78
67.0542 C5H7+ 1 67.0542 -0.06
68.0244 C2H2N3+ 1 68.0243 1.7
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.08
80.0244 C3H2N3+ 1 80.0243 0.9
81.0322 C3H3N3+ 1 81.0321 1.21
82.0399 C3H4N3+ 1 82.04 -0.72
92.0242 C4H2N3+ 1 92.0243 -1.02
94.0404 C4H4N3+ 1 94.04 4.32
95.0491 C6H7O+ 1 95.0491 -0.61
105.0449 C6H5N2+ 1 105.0447 1.42
107.0352 C4H3N4+ 1 107.0352 -0.38
108.0431 C4H4N4+ 1 108.043 0.92
109.0508 C4H5N4+ 1 109.0509 -0.4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.015 4759610 163
51.0229 29007304 999
53.0386 5250965 180
54.0213 4070001.8 140
55.0291 13240488 455
65.0134 7039702 242
65.0386 3792900.2 130
66.0213 3641871 125
67.029 3442988.2 118
67.0542 6908528 237
68.0244 3370683.8 116
77.0385 26339434 907
79.0541 3987562 137
80.0244 3914457 134
81.0322 1670742.5 57
82.0399 2095797.6 72
92.0242 5933207 204
94.0404 1259815.6 43
95.0491 9614173 331
105.0449 8593707 295
107.0352 5526487.5 190
108.0431 3582764.2 123
109.0508 2621090.8 90
//
