ACCESSION: MSBNK-Eawag-EQ01153657
RECORD_TITLE: Abacavir 5`-carboxylate; LC-ESI-QFT; MS2; CE: 120%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.380 min
MS$FOCUSED_ION: BASE_PEAK 299.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1262
MS$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: splash10-0api-4900000000-49c915a84cc57717b520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0068 C3N2- 1 64.0067 1.14
65.0146 C3HN2- 1 65.0145 1.52
66.0098 C2N3- 1 66.0098 -0.15
66.0349 C4H4N- 1 66.0349 -0.7
78.0098 C3N3- 1 78.0098 -0.23
79.0176 C3HN3- 1 79.0176 -0.47
81.046 C4H5N2- 1 81.0458 1.84
82.0411 C3H4N3- 1 82.0411 -0.07
90.0095 C4N3- 1 90.0098 -2.7
91.0302 C5H3N2- 1 91.0302 -0.08
105.0206 C4HN4- 1 105.0207 -1.06
106.0284 C4H2N4- 1 106.0285 -0.54
107.0363 C4H3N4- 1 107.0363 -0.38
117.021 C5HN4- 1 117.0207 2.82
118.0409 C6H4N3- 1 118.0411 -1.34
131.0236 C5HN5- 1 131.0237 -0.8
132.0315 C5H2N5- 1 132.0316 -0.42
148.0506 C5H4N6- 1 148.0503 2.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
64.0068 53048.5 49
65.0146 15735.2 14
66.0098 1080953 999
66.0349 95958 88
78.0098 12214.7 11
79.0176 30872 28
81.046 30182.2 27
82.0411 25160.5 23
90.0095 21155.3 19
91.0302 31479.4 29
105.0206 46793.6 43
106.0284 1055723 975
107.0363 562514.5 519
117.021 17882.3 16
118.0409 12673.7 11
131.0236 213740.8 197
132.0315 629459.6 581
148.0506 45744.3 42
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