ACCESSION: MSBNK-Eawag-EQ284356
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2843
CH$NAME: Valganciclovir
CH$NAME: (2S)-2-amino-3-methyl-butyric acid [2-[(2-amino-6-keto-3H-purin-9-yl)methoxy]-3-hydroxy-propyl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N6O5
CH$EXACT_MASS: 354.16517
CH$SMILES: O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C
CH$IUPAC: InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
CH$LINK: CAS
175865-60-8
CH$LINK: CHEMSPIDER
57721
CH$LINK: COMPTOX
DTXSID8048288
CH$LINK: INCHIKEY
WPVFJKSGQUFQAP-GKAPJAKFSA-N
CH$LINK: KEGG
D02495
CH$LINK: PUBCHEM
CID:135413535
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.158
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1579
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0159-4900000000-dc9a9c630ba915c7aec2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.18
65.9985 C3NO- 1 65.9985 -0.11
66.0098 C2N3- 1 66.0098 -0.16
67.0302 C3H3N2- 1 67.0302 -0.03
71.0251 C2H3N2O- 1 71.0251 0.19
78.0098 C3N3- 1 78.0098 0.51
82.0411 C3H4N3- 1 82.0411 0.36
90.0098 C4N3- 1 90.0098 -0.01
92.0254 C4H2N3- 1 92.0254 0.21
93.0094 C4HN2O- 1 93.0094 -0.07
94.0411 C4H4N3- 1 94.0411 0.63
106.0048 C4N3O- 1 106.0047 0.61
106.0285 C4H2N4- 1 106.0285 0.14
106.041 C5H4N3- 1 106.0411 -0.38
107.0364 C4H3N4- 1 107.0363 0.38
108.0204 C4H2N3O- 1 108.0203 0.32
116.0718 C5H10NO2- 1 116.0717 0.76
118.0411 C6H4N3- 1 118.0411 0.33
119.0363 C5H3N4- 1 119.0363 0
120.0203 C5H2N3O- 1 120.0203 -0.46
120.0568 C6H6N3- 1 120.0567 0.99
126.0309 C4H4N3O2- 1 126.0309 0.16
132.0315 C5H2N5- 1 132.0316 -0.9
133.0156 C5HN4O- 1 133.0156 0.19
134.0361 C6H4N3O- 1 134.036 0.56
135.0312 C5H3N4O- 1 135.0312 -0.33
144.0315 C6H2N5- 1 144.0316 -0.27
150.0421 C5H4N5O- 1 150.0421 -0.36
151.0261 C5H3N4O2- 1 151.0261 -0.06
162.0421 C6H4N5O- 1 162.0421 -0.08
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0145 59151 399
65.9985 17314.2 116
66.0098 68039 459
67.0302 37310.6 252
71.0251 1145.6 7
78.0098 9050.6 61
82.0411 11625.9 78
90.0098 9955.3 67
92.0254 119137.8 804
93.0094 2915 19
94.0411 1582.7 10
106.0048 1007.6 6
106.0285 7031.7 47
106.041 5969.7 40
107.0364 19398.8 131
108.0204 27103.4 183
116.0718 106888.7 722
118.0411 3816.5 25
119.0363 143511.7 969
120.0203 7860.6 53
120.0568 817.9 5
126.0309 116920.7 789
132.0315 1237.6 8
133.0156 147896.6 999
134.0361 76247 515
135.0312 1000.6 6
144.0315 9847.5 66
150.0421 16907 114
151.0261 17186.1 116
162.0421 40461.6 273
//
