ACCESSION: MSBNK-Eawag-EQ01153655
RECORD_TITLE: Abacavir 5`-carboxylate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0a5a-1900000000-b4c3ffddab269f6886c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0098 C2N3- 1 66.0098 -0.04
66.0349 C4H4N- 1 66.0349 -0.24
78.0096 C3N3- 1 78.0098 -2.38
81.0459 C4H5N2- 1 81.0458 0.43
82.0412 C3H4N3- 1 82.0411 1.14
93.046 C5H5N2- 1 93.0458 1.43
105.0205 C4HN4- 1 105.0207 -1.79
106.0285 C4H2N4- 1 106.0285 -0.11
107.0363 C4H3N4- 1 107.0363 -0.17
118.0407 C6H4N3- 1 118.0411 -2.77
120.0567 C6H6N3- 1 120.0567 -0.27
131.0238 C5HN5- 1 131.0237 0.72
132.0315 C5H2N5- 1 132.0316 -0.19
134.0475 C5H4N5- 1 134.0472 2.13
147.0676 C7H7N4- 1 147.0676 -0.35
148.0503 C5H4N6- 1 148.0503 -0.08
149.0581 C5H5N6- 1 149.0581 -0.16
161.0581 C6H5N6- 1 161.0581 -0.42
172.063 C8H6N5- 1 172.0629 1
189.0894 C8H9N6- 1 189.0894 -0.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
66.0098 539961.6 294
66.0349 170207.9 92
78.0096 20996.1 11
81.0459 93147.7 50
82.0412 66499.1 36
93.046 140344.6 76
105.0205 54918.4 29
106.0285 1216348.8 662
107.0363 1106155.6 602
118.0407 23831.8 12
120.0567 182434.3 99
131.0238 247538.4 134
132.0315 1834246 999
134.0475 34302.4 18
147.0676 455710.1 248
148.0503 1022884.4 557
149.0581 32773.9 17
161.0581 69875.7 38
172.063 38982.2 21
189.0894 791216.2 430
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