ACCESSION: MSBNK-Eawag-EQ01100106
RECORD_TITLE: Abacavir; 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 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 90 % (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$SPLASH: splash10-0ke9-4900000000-27c564c7c598d7b061d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.52
55.0178 C3H3O+ 1 55.0178 -0.9
56.0495 C3H6N+ 1 56.0495 1.25
58.0651 C3H8N+ 1 58.0651 -0.58
67.0542 C5H7+ 1 67.0542 0.16
77.0385 C6H5+ 1 77.0386 -0.52
79.0542 C6H7+ 1 79.0542 -0.5
82.0399 C3H4N3+ 1 82.04 -0.9
92.0243 C4H2N3+ 1 92.0243 0.06
95.0492 C6H7O+ 1 95.0491 0.84
95.0606 C5H7N2+ 1 95.0604 2.17
105.0447 C6H5N2+ 1 105.0447 0.04
107.0352 C4H3N4+ 1 107.0352 -0.59
108.0431 C4H4N4+ 1 108.043 0.28
108.0556 C5H6N3+ 1 108.0556 -0.45
109.0508 C4H5N4+ 1 109.0509 -0.4
119.0355 C5H3N4+ 1 119.0352 2.23
120.0558 C6H6N3+ 1 120.0556 1.32
122.0713 C6H8N3+ 1 122.0713 0.34
132.056 C7H6N3+ 1 132.0556 2.7
133.0382 C5H3N5+ 1 133.0383 -0.36
133.0509 C6H5N4+ 1 133.0509 0.08
134.0461 C5H4N5+ 1 134.0461 -0.22
136.0618 C5H6N5+ 1 136.0618 0.16
137.0463 C5H5N4O+ 1 137.0458 3.56
147.0663 C7H7N4+ 1 147.0665 -1.8
149.0821 C7H9N4+ 1 149.0822 -0.52
150.0648 C5H6N6+ 1 150.0648 -0.26
151.0732 C5H7N6+ 1 151.0727 3.79
163.0726 C6H7N6+ 1 163.0727 -0.43
174.0773 C8H8N5+ 1 174.0774 -0.46
175.0726 C7H7N6+ 1 175.0727 -0.34
191.1039 C8H11N6+ 1 191.104 -0.38
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0387 2125745 27
55.0178 1226021.9 16
56.0495 3511142 46
58.0651 25640752 336
67.0542 14877747 194
77.0385 20759522 272
79.0542 76225496 999
82.0399 3450186 45
92.0243 2398790.5 31
95.0492 6609342.5 86
95.0606 2884755.2 37
105.0447 10425319 136
107.0352 10530232 138
108.0431 6508043.5 85
108.0556 1595824 20
109.0508 28544726 374
119.0355 3386640.8 44
120.0558 4006693 52
122.0713 5821035 76
132.056 2446008.2 32
133.0382 2517216 32
133.0509 2282096.2 29
134.0461 75964368 995
136.0618 2409568 31
137.0463 3417760.5 44
147.0663 6557158 85
149.0821 11686279 153
150.0648 66003604 865
151.0732 2623486 34
163.0726 3734486.5 48
174.0773 28725102 376
175.0726 4334042 56
191.1039 16205366 212
//
