ACCESSION: MSBNK-Eawag-EQ01101956
RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014l-9600000000-1c8527c064e640ce7ce4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0136 C2H3O2- 1 59.0139 -4.24
  65.0144 C3HN2- 1 65.0145 -1.75
  65.9984 C3NO- 1 65.9985 -1.98
  66.0097 C2N3- 1 66.0098 -1.8
  67.03 C3H3N2- 1 67.0302 -2.3
  78.0098 C3N3- 1 78.0098 0.17
  82.0411 C3H4N3- 1 82.0411 0.23
  90.0097 C4N3- 1 90.0098 -0.73
  92.0255 C4H2N3- 1 92.0254 0.57
  108.0203 C4H2N3O- 1 108.0203 -0.06
  119.0362 C5H3N4- 1 119.0363 -0.69
  120.0204 C5H2N3O- 1 120.0203 0.27
  126.0309 C4H4N3O2- 1 126.0309 -0.3
  133.0155 C5HN4O- 1 133.0156 -0.35
  150.0419 C5H4N5O- 1 150.0421 -1.53
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0136 116856.6 24
  65.0144 2732298 584
  65.9984 612323.5 130
  66.0097 2217306.8 474
  67.03 1128042.2 241
  78.0098 313067.5 66
  82.0411 248020 53
  90.0097 325727.4 69
  92.0255 4670673.5 999
  108.0203 1431568.4 306
  119.0362 2037077.6 435
  120.0204 170632.7 36
  126.0309 1183039.5 253
  133.0155 3983064 851
  150.0419 407279.8 87
//
