ACCESSION: MSBNK-Eawag-EQ01100302
RECORD_TITLE: Valaciclovir; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11003

CH$NAME: Valaciclovir
CH$NAME: CID 5647
CH$NAME: 2-[(2-azanyl-6-oxidanylidene-1H-purin-9-yl)methoxy]ethyl (2S)-2-azanyl-3-methyl-butanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀N₆O₄
CH$EXACT_MASS: 324.1546031
CH$SMILES: CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
CH$IUPAC: InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)
CH$LINK: CAS 124832-26-4
CH$LINK: PUBCHEM CID:135398742
CH$LINK: INCHIKEY HDOVUKNUBWVHOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5445

AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.938 min

MS$FOCUSED_ION: BASE_PEAK 256.9598
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1619
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1278445.48
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 3.15.1.1

PK$SPLASH: splash10-0udi-1900000000-50349fc0b5d27779ce78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.69
  84.0807 C5H10N+ 1 84.0808 -0.88
  146.1176 C7H16NO2+ 1 146.1176 0.63
  152.0568 C5H6N5O+ 1 152.0567 0.57
  156.1022 C8H14NO2+ 1 156.1019 1.64
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0808 29527.5 131
  84.0807 16809.7 74
  146.1176 40888.7 182
  152.0568 224166.2 999
  156.1022 17296.8 77
//