ACCESSION: MSBNK-Eawag-EQ01100107
RECORD_TITLE: Abacavir; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0a7i-9800000000-5cb09c28e8c816fb5939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.3
53.0385 C4H5+ 1 53.0386 -0.57
55.0179 C3H3O+ 1 55.0178 1.04
55.029 C2H3N2+ 1 55.0291 -1.3
56.0497 C3H6N+ 1 56.0495 3.56
58.0651 C3H8N+ 1 58.0651 -0.31
65.0385 C5H5+ 1 65.0386 -0.46
67.029 C3H3N2+ 1 67.0291 -0.44
67.0542 C5H7+ 1 67.0542 -0.97
68.0493 C4H6N+ 1 68.0495 -1.86
77.0385 C6H5+ 1 77.0386 -0.42
78.0338 C5H4N+ 1 78.0338 -0.62
79.0542 C6H7+ 1 79.0542 -0.21
80.0241 C3H2N3+ 1 80.0243 -2.91
82.04 C3H4N3+ 1 82.04 -0.06
92.0244 C4H2N3+ 1 92.0243 0.81
94.0403 C4H4N3+ 1 94.04 3.67
95.049 C6H7O+ 1 95.0491 -1.33
95.0607 C5H7N2+ 1 95.0604 2.97
105.0447 C6H5N2+ 1 105.0447 -0.4
107.0352 C4H3N4+ 1 107.0352 -0.52
108.0429 C4H4N4+ 1 108.043 -1.2
109.0508 C4H5N4+ 1 109.0509 -0.54
119.0354 C5H3N4+ 1 119.0352 1.08
120.0555 C6H6N3+ 1 120.0556 -0.78
122.0715 C6H8N3+ 1 122.0713 1.65
133.0384 C5H3N5+ 1 133.0383 1.14
134.0461 C5H4N5+ 1 134.0461 -0.11
137.0459 C5H5N4O+ 1 137.0458 0.88
150.0646 C5H6N6+ 1 150.0648 -1.79
174.0783 C8H8N5+ 2 174.0774 4.89
175.0727 C7H7N6+ 1 175.0727 0.18
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.023 3992207.2 96
53.0385 4707000 114
55.0179 2146182.8 52
55.029 6178123 149
56.0497 1623384.2 39
58.0651 11650214 282
65.0385 3153443.2 76
67.029 2493050.8 60
67.0542 15170170 367
68.0493 1118825.5 27
77.0385 41059104 995
78.0338 1699531.2 41
79.0542 36178844 876
80.0241 7493297 181
82.04 4986890.5 120
92.0244 8078510.5 195
94.0403 1598726.8 38
95.049 12023693 291
95.0607 2844891.5 68
105.0447 16457792 398
107.0352 29168012 706
108.0429 17298146 419
109.0508 19168310 464
119.0354 1631014.8 39
120.0555 2939103.2 71
122.0715 1233219.1 29
133.0384 4600943.5 111
134.0461 41219804 999
137.0459 2081721.9 50
150.0646 14007610 339
174.0783 1487503.8 36
175.0727 5863518.5 142
//
