ACCESSION: MSBNK-Eawag-EQ01101953
RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 45%; 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 11019
CH$NAME: Ganciclovir
CH$NAME: CID 3454
CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13N5O4
CH$EXACT_MASS: 255.0967539
CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
CH$LINK: CAS 82410-32-0
CH$LINK: CHEBI 465284
CH$LINK: KEGG D00333
CH$LINK: PUBCHEM CID:135398740
CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3336
AC$INSTRUMENT: Q Exactive
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.849 min
MS$FOCUSED_ION: BASE_PEAK 254.0896
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76
MS$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$SPLASH: splash10-0udi-0900000000-5de31dec34dfe22b4a73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0144 C3HN2- 1 65.0145 -1.52
  66.0096 C2N3- 1 66.0098 -1.92
  92.0255 C4H2N3- 1 92.0254 0.99
  108.0204 C4H2N3O- 1 108.0203 0.23
  119.0363 C5H3N4- 1 119.0363 -0.05
  120.0203 C5H2N3O- 1 120.0203 -0.55
  133.0156 C5HN4O- 1 133.0156 0.22
  150.0421 C5H4N5O- 1 150.0421 -0.41
  162.0421 C6H4N5O- 1 162.0421 -0.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0144 415283 24
  66.0096 1129268.9 65
  92.0255 1663526.6 96
  108.0204 1142407.6 66
  119.0363 3103490.5 179
  120.0203 908871.9 52
  133.0156 3965069.2 229
  150.0421 17268510 999
  162.0421 4400143.5 254
//
