ACCESSION: MSBNK-Eawag-EQ01153607
RECORD_TITLE: Abacavir 5`-carboxylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0api-8900000000-0ba0fd3a1bde65d18f84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.35
55.0291 C2H3N2+ 1 55.0291 0.64
55.0542 C4H7+ 1 55.0542 -0.22
56.0495 C3H6N+ 1 56.0495 1.11
58.0651 C3H8N+ 1 58.0651 0.34
65.0386 C5H5+ 1 65.0386 -0.34
67.0291 C3H3N2+ 1 67.0291 0.25
67.0542 C5H7+ 1 67.0542 -0.29
68.0244 C2H2N3+ 1 68.0243 1.02
68.0495 C4H6N+ 1 68.0495 0.83
78.034 C5H4N+ 1 78.0338 2.8
80.0243 C3H2N3+ 1 80.0243 -0.81
81.0321 C3H3N3+ 1 81.0321 -0.11
82.0398 C3H4N3+ 1 82.04 -1.92
83.0492 C5H7O+ 1 83.0491 0.16
92.0244 C4H2N3+ 1 92.0243 0.56
93.0335 C6H5O+ 1 93.0335 0.25
93.0449 C5H5N2+ 1 93.0447 1.36
94.0401 C4H4N3+ 1 94.04 1.32
95.0606 C5H7N2+ 1 95.0604 2.09
105.045 C6H5N2+ 1 105.0447 3.09
106.0401 C5H4N3+ 1 106.04 0.94
107.0352 C4H3N4+ 1 107.0352 0.05
108.043 C4H4N4+ 1 108.043 -0.14
108.0556 C5H6N3+ 1 108.0556 -0.66
109.0509 C4H5N4+ 1 109.0509 -0.19
119.0356 C5H3N4+ 1 119.0352 3.25
120.0557 C6H6N3+ 1 120.0556 0.62
122.0713 C6H8N3+ 1 122.0713 0.22
133.0385 C5H3N5+ 1 133.0383 1.59
134.0461 C5H4N5+ 1 134.0461 -0.11
147.0669 C7H7N4+ 1 147.0665 2.66
150.065 C5H6N6+ 1 150.0648 0.86
174.0782 C8H8N5+ 2 174.0774 4.36
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0386 437825.2 22
55.0291 3155289.2 163
55.0542 3188047 164
56.0495 1059988.6 54
58.0651 4709829.5 243
65.0386 13990016 723
67.0291 1796284.1 92
67.0542 11457843 592
68.0244 518103.5 26
68.0495 1353130.4 69
78.034 1140629 58
80.0243 3369233.5 174
81.0321 370985.8 19
82.0398 3085994 159
83.0492 1917522 99
92.0244 4533899 234
93.0335 935492.5 48
93.0449 1136906.6 58
94.0401 1044699.7 54
95.0606 1465734.4 75
105.045 1193282.8 61
106.0401 601275.9 31
107.0352 13712283 708
108.043 7662798.5 396
108.0556 631265.1 32
109.0509 10479758 541
119.0356 1168013.6 60
120.0557 890968.6 46
122.0713 782177.9 40
133.0385 1874274.4 96
134.0461 19325264 999
147.0669 523281.1 27
150.065 4305366.5 222
174.0782 600342.1 31
//
