ACCESSION: MSBNK-Eawag-EQ01101955
RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00lu-4900000000-ed6387868d7c2cb83456
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0137 C2H3O2- 1 59.0139 -2.11
  65.0145 C3HN2- 1 65.0145 -0.93
  65.9984 C3NO- 1 65.9985 -1.52
  66.0097 C2N3- 1 66.0098 -1.34
  67.0301 C3H3N2- 1 67.0302 -0.7
  82.0413 C3H4N3- 1 82.0411 3.11
  92.0255 C4H2N3- 1 92.0254 1.07
  106.0286 C4H2N4- 1 106.0285 0.8
  107.0363 C4H3N4- 1 107.0363 0.09
  108.0204 C4H2N3O- 1 108.0203 0.93
  119.0363 C5H3N4- 1 119.0363 0.08
  120.0204 C5H2N3O- 1 120.0203 0.34
  125.0469 C4H5N4O- 1 125.0469 0
  126.0309 C4H4N3O2- 1 126.0309 0
  133.0156 C5HN4O- 1 133.0156 0.45
  149.034 C5H3N5O- 1 149.0343 -2.09
  150.0421 C5H4N5O- 1 150.0421 -0.31
  162.0421 C6H4N5O- 1 162.0421 -0.43
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0137 190824.9 24
  65.0145 1881657.2 241
  65.9984 416950.4 53
  66.0097 1580207.1 202
  67.0301 772941.4 99
  82.0413 235855.8 30
  92.0255 5154161 661
  106.0286 579348.3 74
  107.0363 911560.1 117
  108.0204 2390003.2 306
  119.0363 3920122.2 503
  120.0204 493416.4 63
  125.0469 136736.7 17
  126.0309 1762433 226
  133.0156 7781348 999
  149.034 98100.9 12
  150.0421 2015117.9 258
  162.0421 320150 41
//
