ACCESSION: MSBNK-Eawag-EQ01153605
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
AC$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: splash10-107l-3900000000-a918fed241e111bb4162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 2.62
56.0494 C3H6N+ 1 56.0495 -0.59
58.0651 C3H8N+ 1 58.0651 -0.64
65.0386 C5H5+ 1 65.0386 -0.34
67.0542 C5H7+ 1 67.0542 -0.75
83.0491 C5H7O+ 1 83.0491 -0.21
83.0601 C4H7N2+ 1 83.0604 -2.72
93.0333 C6H5O+ 1 93.0335 -2.13
107.0356 C4H3N4+ 1 107.0352 3.97
108.0432 C4H4N4+ 1 108.043 1.2
108.0555 C5H6N3+ 1 108.0556 -1.16
109.0508 C4H5N4+ 1 109.0509 -1.1
111.0437 C6H7O2+ 1 111.0441 -3.04
119.035 C5H3N4+ 1 119.0352 -1.68
120.0554 C6H6N3+ 1 120.0556 -1.79
122.0711 C6H8N3+ 1 122.0713 -1.6
134.0461 C5H4N5+ 1 134.0461 -0.22
135.0539 C5H5N5+ 1 135.0539 -0.09
136.0621 C5H6N5+ 1 136.0618 2.29
137.0462 C5H5N4O+ 1 137.0458 3.22
147.0664 C7H7N4+ 1 147.0665 -1.08
148.0615 C6H6N5+ 1 148.0618 -2.07
149.0689 C6H7N5+ 1 149.0696 -4.8
149.0821 C7H9N4+ 1 149.0822 -0.32
150.0648 C5H6N6+ 1 150.0648 -0.57
151.0731 C5H7N6+ 1 151.0727 2.89
163.0723 C6H7N6+ 1 163.0727 -2.49
164.0931 C7H10N5+ 1 164.0931 0.41
174.0774 C8H8N5+ 1 174.0774 0.07
175.0727 C7H7N6+ 1 175.0727 0.27
191.1039 C8H11N6+ 1 191.104 -0.14
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0544 1632133 44
56.0494 722358.6 19
58.0651 13473241 370
65.0386 6330508 173
67.0542 22831818 627
83.0491 6121391.5 168
83.0601 1190035 32
93.0333 2774743.2 76
107.0356 1093887.1 30
108.0432 1542082.4 42
108.0555 651025 17
109.0508 12139973 333
111.0437 2153440 59
119.035 985569.2 27
120.0554 845810.4 23
122.0711 1793941.6 49
134.0461 22773010 625
135.0539 355826.3 9
136.0621 2028561.1 55
137.0462 822372.1 22
147.0664 2750409.2 75
148.0615 476196.6 13
149.0689 743361.6 20
149.0821 5633313 154
150.0648 36353296 999
151.0731 1583014.2 43
163.0723 2545051.8 69
164.0931 4187525.8 115
174.0774 23849302 655
175.0727 1660192.9 45
191.1039 28090536 771
//
