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MassBank Record: EQ284352

Valganciclovir; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ284352
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 30; 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$LINK: KEGG D02495
CH$LINK: PUBCHEM CID:64147
CH$LINK: INCHIKEY WPVFJKSGQUFQAP-GKAPJAKFSA-N
CH$LINK: CHEMSPIDER 57721
CH$LINK: COMPTOX DTXSID8048288

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0gbi-0930000000-c4c88d5b9acc354dad95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.79
  66.0098 C2N3- 1 66.0098 0.14
  82.0411 C3H4N3- 1 82.0411 0.84
  92.0253 C4H2N3- 1 92.0254 -0.98
  107.0363 C4H3N4- 1 107.0363 0.28
  108.0203 C4H2N3O- 1 108.0203 -0.14
  116.0718 C5H10NO2- 1 116.0717 0.58
  119.0362 C5H3N4- 1 119.0363 -0.84
  120.0201 C5H2N3O- 1 120.0203 -2.21
  120.0566 C6H6N3- 1 120.0567 -1.17
  126.0309 C4H4N3O2- 1 126.0309 0.16
  133.0156 C5HN4O- 1 133.0156 0.12
  134.036 C6H4N3O- 1 134.036 0.41
  135.0313 C5H3N4O- 1 135.0312 0.41
  150.0421 C5H4N5O- 1 150.0421 -0.49
  151.026 C5H3N4O2- 1 151.0261 -0.99
  162.0421 C6H4N5O- 1 162.0421 -0.33
  163.0626 C7H7N4O- 1 163.0625 0.4
  164.0574 C6H6N5O- 1 164.0578 -2.09
  176.0576 C7H6N5O- 1 176.0578 -0.93
  188.0577 C8H6N5O- 1 188.0578 -0.28
  206.0682 C8H8N5O2- 1 206.0683 -0.72
  236.0788 C9H10N5O3- 1 236.0789 -0.52
  254.0894 C9H12N5O4- 1 254.0895 -0.42
  353.1577 C14H21N6O5- 1 353.1579 -0.46
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0145 1158.5 1
  66.0098 4622.9 5
  82.0411 1574.8 1
  92.0253 1777.8 2
  107.0363 19377.8 22
  108.0203 3995.8 4
  116.0718 857370.2 999
  119.0362 15162.2 17
  120.0201 1294.8 1
  120.0566 1183.2 1
  126.0309 21369.4 24
  133.0156 82541 96
  134.036 29295.2 34
  135.0313 1517.6 1
  150.0421 593065.7 691
  151.026 7071.4 8
  162.0421 141049.5 164
  163.0626 926.9 1
  164.0574 1158.2 1
  176.0576 79477 92
  188.0577 17568.4 20
  206.0682 266624.5 310
  236.0788 447799 521
  254.0894 70937.1 82
  353.1577 92024.6 107
//

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