ACCESSION: MSBNK-Eawag-EQ284354
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0159-0900000000-a71a2b4b1f37329ca7f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.18
65.9985 C3NO- 1 65.9985 0.04
66.0097 C2N3- 1 66.0098 -0.31
67.0302 C3H3N2- 1 67.0302 0.27
78.0098 C3N3- 1 78.0098 0.25
82.0411 C3H4N3- 1 82.0411 -0.13
90.0098 C4N3- 1 90.0098 0.33
92.0254 C4H2N3- 1 92.0254 0.21
94.0411 C4H4N3- 1 94.0411 0.74
106.0285 C4H2N4- 1 106.0285 0.05
107.0364 C4H3N4- 1 107.0363 0.47
108.0204 C4H2N3O- 1 108.0203 0.6
116.0718 C5H10NO2- 1 116.0717 0.67
118.0412 C6H4N3- 1 118.0411 0.76
119.0363 C5H3N4- 1 119.0363 -0.08
120.0203 C5H2N3O- 1 120.0203 -0.38
120.0568 C6H6N3- 1 120.0567 0.74
126.0309 C4H4N3O2- 1 126.0309 0.08
133.0156 C5HN4O- 1 133.0156 0.27
134.036 C6H4N3O- 1 134.036 0.26
135.0313 C5H3N4O- 1 135.0312 0.26
136.0516 C6H6N3O- 1 136.0516 -0.33
144.0315 C6H2N5- 1 144.0316 -0.34
145.0519 C7H5N4- 1 145.052 -0.69
149.0345 C5H3N5O- 1 149.0343 1.22
150.0421 C5H4N5O- 1 150.0421 -0.49
151.0261 C5H3N4O2- 1 151.0261 -0.26
162.0421 C6H4N5O- 1 162.0421 -0.02
164.0577 C6H6N5O- 1 164.0578 -0.45
176.0576 C7H6N5O- 1 176.0578 -0.93
188.0579 C8H6N5O- 1 188.0578 0.51
206.0683 C8H8N5O2- 1 206.0683 -0.38
236.0788 C9H10N5O3- 1 236.0789 -0.56
254.089 C9H12N5O4- 1 254.0895 -1.72
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0145 17161.3 27
65.9985 4178.3 6
66.0097 21363.3 34
67.0302 7809.2 12
78.0098 1340.7 2
82.0411 15572.7 25
90.0098 1753.2 2
92.0254 49941.5 81
94.0411 4721.2 7
106.0285 1133 1
107.0364 50516.5 81
108.0204 32353.3 52
116.0718 615480.3 999
118.0412 972.7 1
119.0363 181630.2 294
120.0203 11613 18
120.0568 6776.6 10
126.0309 156471.8 253
133.0156 285528.4 463
134.036 139306.6 226
135.0313 8832.9 14
136.0516 756.1 1
144.0315 7317.6 11
145.0519 3072.3 4
149.0345 1446.6 2
150.0421 258155.8 419
151.0261 31246 50
162.0421 167198.4 271
164.0577 1229.9 1
176.0576 25873.7 41
188.0579 4918.5 7
206.0683 9014.1 14
236.0788 3391.3 5
254.089 6201.1 10
//
