ACCESSION: MSBNK-Eawag-EQ01153656
RECORD_TITLE: Abacavir 5`-carboxylate; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0a59-1900000000-21315d7e93850951a50c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0098 C2N3- 1 66.0098 0.31
66.0349 C4H4N- 1 66.0349 -0.7
81.0457 C4H5N2- 1 81.0458 -1.74
82.0412 C3H4N3- 1 82.0411 1.88
91.0303 C5H3N2- 1 91.0302 1.01
93.0458 C5H5N2- 1 93.0458 -0.7
105.0205 C4HN4- 1 105.0207 -1.35
106.0285 C4H2N4- 1 106.0285 -0.18
107.0363 C4H3N4- 1 107.0363 0.04
118.0409 C6H4N3- 1 118.0411 -1.15
120.0568 C6H6N3- 1 120.0567 0.74
131.0237 C5HN5- 1 131.0237 -0.56
131.049 C7H5N3- 1 131.0489 0.79
132.0316 C5H2N5- 1 132.0316 -0.08
147.0674 C7H7N4- 1 147.0676 -1.28
148.0503 C5H4N6- 1 148.0503 -0.29
149.0584 C5H5N6- 1 149.0581 2.09
161.0581 C6H5N6- 1 161.0581 0.06
189.0891 C8H9N6- 1 189.0894 -1.57
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
66.0098 722540.6 488
66.0349 155874.5 105
81.0457 76751.1 51
82.0412 53293.4 36
91.0303 34034 23
93.0458 96163.3 65
105.0205 77648.9 52
106.0285 1477382.5 999
107.0363 992162.6 670
118.0409 20133.4 13
120.0568 50765.1 34
131.0237 300330.9 203
131.049 20303.8 13
132.0316 1445383.9 977
147.0674 136683.2 92
148.0503 540405.9 365
149.0584 14535.7 9
161.0581 45169.9 30
189.0891 105283.1 71
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