ACCESSION: MSBNK-Eawag-EQ284351
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0udi-0239000000-850143c9c0e2faa19d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0717 C5H10NO2- 1 116.0717 0.41
  126.0308 C4H4N3O2- 1 126.0309 -0.48
  133.0155 C5HN4O- 1 133.0156 -0.26
  150.042 C5H4N5O- 1 150.0421 -0.96
  162.0417 C6H4N5O- 1 162.0421 -2.8
  176.0576 C7H6N5O- 1 176.0578 -1.1
  206.0682 C8H8N5O2- 1 206.0683 -0.86
  236.0787 C9H10N5O3- 1 236.0789 -0.73
  254.0893 C9H12N5O4- 1 254.0895 -0.74
  353.1577 C14H21N6O5- 1 353.1579 -0.54
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.0717 286197.4 168
  126.0308 1705.8 1
  133.0155 9004.7 5
  150.042 66573.8 39
  162.0417 15122 8
  176.0576 6715.8 3
  206.0682 218065.4 128
  236.0787 339551.6 199
  254.0893 27942 16
  353.1577 1696429.8 999
//