ACCESSION: MSBNK-Eawag-EQ01100105
RECORD_TITLE: Abacavir; 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 11001
CH$NAME: Abacavir
CH$NAME: {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
CH$NAME: [4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N6O
CH$EXACT_MASS: 286.1542092
CH$SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)
CH$LINK: PUBCHEM
CID:1971
CH$LINK: INCHIKEY
MCGSCOLBFJQGHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1895
AC$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 50-314
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 3.267 min
MS$FOCUSED_ION: BASE_PEAK 287.1609
MS$FOCUSED_ION: PRECURSOR_M/Z 287.1615
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$SPLASH: splash10-0kkc-3900000000-28c864ea129052bd561b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.73
58.0651 C3H8N+ 1 58.0651 -0.97
67.0542 C5H7+ 1 67.0542 -0.75
77.0385 C6H5+ 1 77.0386 -0.52
79.0542 C6H7+ 1 79.0542 -0.89
82.0401 C3H4N3+ 1 82.04 0.96
95.0494 C6H7O+ 1 95.0491 2.68
97.0647 C6H9O+ 1 97.0648 -0.87
105.0448 C6H5N2+ 1 105.0447 0.91
107.0356 C4H3N4+ 1 107.0352 3.26
108.0432 C4H4N4+ 1 108.043 1.69
108.056 C5H6N3+ 1 108.0556 3.86
109.0507 C4H5N4+ 1 109.0509 -1.17
119.0352 C5H3N4+ 1 119.0352 0.11
120.0557 C6H6N3+ 1 120.0556 0.37
122.071 C6H8N3+ 1 122.0713 -1.91
132.0561 C7H6N3+ 1 132.0556 3.62
134.0461 C5H4N5+ 1 134.0461 -0.33
136.0618 C5H6N5+ 1 136.0618 -0.07
137.0456 C5H5N4O+ 1 137.0458 -1.23
147.0665 C7H7N4+ 1 147.0665 -0.35
149.0822 C7H9N4+ 1 149.0822 0.2
150.0647 C5H6N6+ 1 150.0648 -0.77
163.0723 C6H7N6+ 1 163.0727 -2.58
164.0931 C7H10N5+ 1 164.0931 0.13
174.0773 C8H8N5+ 1 174.0774 -0.55
191.104 C8H11N6+ 1 191.104 0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0496 1836402.1 17
58.0651 35338592 328
67.0542 13979105 129
77.0385 13307388 123
79.0542 97458952 906
82.0401 961437.2 8
95.0494 4300595 39
97.0647 1818387.1 16
105.0448 6404391 59
107.0356 3467330.8 32
108.0432 1300224.6 12
108.056 1260748.4 11
109.0507 24724950 229
119.0352 2033216 18
120.0557 1765093.1 16
122.071 4675515 43
132.0561 2300928.2 21
134.0461 53294120 495
136.0618 4308887.5 40
137.0456 2267477.2 21
147.0665 6419615 59
149.0822 17672332 164
150.0647 107436464 999
163.0723 6936857.5 64
164.0931 10118889 94
174.0773 63641148 591
191.104 98333624 914
//
