ACCESSION: MSBNK-Eawag-EQ01153608
RECORD_TITLE: Abacavir 5`-carboxylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0aor-9300000000-057a76c3a5de2d0a1090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0135 C2HN2+ 1 53.0134 0.76
53.0386 C4H5+ 1 53.0386 0.51
54.0213 C2H2N2+ 1 54.0212 1.44
55.0291 C2H3N2+ 1 55.0291 -0.33
55.0542 C4H7+ 1 55.0542 0.05
58.0651 C3H8N+ 1 58.0651 0.08
65.0134 C3HN2+ 1 65.0134 -0.6
65.0386 C5H5+ 1 65.0386 -0.1
66.0213 C3H2N2+ 1 66.0212 0.64
67.0291 C3H3N2+ 1 67.0291 0.36
67.0542 C5H7+ 1 67.0542 0.28
68.0244 C2H2N3+ 1 68.0243 1.81
68.0496 C4H6N+ 1 68.0495 1.39
78.0339 C5H4N+ 1 78.0338 1.24
80.0244 C3H2N3+ 1 80.0243 0.71
81.032 C3H3N3+ 1 81.0321 -1.24
82.0399 C3H4N3+ 1 82.04 -0.81
92.0243 C4H2N3+ 1 92.0243 -0.77
93.0449 C5H5N2+ 1 93.0447 1.94
94.0402 C4H4N3+ 1 94.04 1.88
95.0604 C5H7N2+ 1 95.0604 0.56
105.045 C6H5N2+ 1 105.0447 3.09
106.0401 C5H4N3+ 1 106.04 1.52
107.0351 C4H3N4+ 1 107.0352 -1.02
108.0432 C4H4N4+ 1 108.043 1.06
109.0508 C4H5N4+ 1 109.0509 -0.82
133.0383 C5H3N5+ 1 133.0383 -0.01
134.0463 C5H4N5+ 1 134.0461 1.37
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0135 574538.8 50
53.0386 580941.8 50
54.0213 1534158.4 134
55.0291 5528080 483
55.0542 1995352.2 174
58.0651 1550339.8 135
65.0134 1971574.1 172
65.0386 11416363 999
66.0213 953628.6 83
67.0291 2162148.5 189
67.0542 4869968.5 426
68.0244 1439581.4 125
68.0496 809851.8 70
78.0339 1246856.4 109
80.0244 3784328.5 331
81.032 955909.2 83
82.0399 1692891.1 148
92.0243 3659857.2 320
93.0449 734106.4 64
94.0402 948237.4 82
95.0604 781496 68
105.045 732957 64
106.0401 426977.5 37
107.0351 7362479 644
108.0432 4189213.5 366
109.0508 3330750 291
133.0383 741709 64
134.0463 4308449 377
//
