ACCESSION: MSBNK-Eawag-EQ284353
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0gb9-0900000000-6c74a9e70b949b0b1a00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.64
65.9985 C3NO- 1 65.9985 0.19
66.0097 C2N3- 1 66.0098 -0.77
67.0302 C3H3N2- 1 67.0302 0.12
82.041 C3H4N3- 1 82.0411 -0.37
92.0254 C4H2N3- 1 92.0254 -0.44
93.0095 C4HN2O- 1 93.0094 1.01
107.0364 C4H3N4- 1 107.0363 0.56
108.0204 C4H2N3O- 1 108.0203 0.51
116.0717 C5H10NO2- 1 116.0717 0.41
119.0363 C5H3N4- 1 119.0363 -0.33
120.0203 C5H2N3O- 1 120.0203 -0.04
120.0567 C6H6N3- 1 120.0567 -0.09
126.0309 C4H4N3O2- 1 126.0309 0.08
133.0156 C5HN4O- 1 133.0156 0.12
134.036 C6H4N3O- 1 134.036 0.26
135.0313 C5H3N4O- 1 135.0312 0.34
136.0515 C6H6N3O- 1 136.0516 -1
144.0316 C6H2N5- 1 144.0316 0.5
145.0518 C7H5N4- 1 145.052 -1.31
149.034 C5H3N5O- 1 149.0343 -2
150.042 C5H4N5O- 1 150.0421 -0.69
151.0261 C5H3N4O2- 1 151.0261 -0.39
162.0421 C6H4N5O- 1 162.0421 -0.33
163.0629 C7H7N4O- 1 163.0625 2.3
176.0576 C7H6N5O- 1 176.0578 -0.93
188.0579 C8H6N5O- 1 188.0578 0.51
206.0682 C8H8N5O2- 1 206.0683 -0.57
236.0786 C9H10N5O3- 1 236.0789 -1.2
254.0895 C9H12N5O4- 1 254.0895 -0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0145 8420.7 10
65.9985 4591.7 5
66.0097 11196 14
67.0302 2911.9 3
82.041 12973.1 16
92.0254 20198.1 25
93.0095 1035.4 1
107.0364 45267.3 56
108.0204 20031.9 25
116.0717 798633 999
119.0363 104783.5 131
120.0203 10010.4 12
120.0567 4414.1 5
126.0309 107452.4 134
133.0156 245785.7 307
134.036 106014.8 132
135.0313 8259.3 10
136.0515 1093.4 1
144.0316 4423.1 5
145.0518 3226.4 4
149.034 1003.8 1
150.042 478715.3 598
151.0261 22519.9 28
162.0421 227752 284
163.0629 921.8 1
176.0576 65562.9 82
188.0579 14855.1 18
206.0682 38432.9 48
236.0786 36809.7 46
254.0895 21397 26
//
