ACCESSION: MSBNK-Eawag-EQ01101954
RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0uyl-2900000000-c4df661a18a4bc5bc8ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.49
  65.0144 C3HN2- 1 65.0145 -1.16
  66.0097 C2N3- 1 66.0098 -1.22
  67.0301 C3H3N2- 1 67.0302 -0.36
  82.0411 C3H4N3- 1 82.0411 0.13
  90.0098 C4N3- 1 90.0098 0.55
  92.0255 C4H2N3- 1 92.0254 1.15
  94.0411 C4H4N3- 1 94.0411 0.74
  107.0364 C4H3N4- 1 107.0363 0.94
  108.0204 C4H2N3O- 1 108.0203 0.65
  119.0363 C5H3N4- 1 119.0363 0.02
  120.0204 C5H2N3O- 1 120.0203 0.59
  126.0309 C4H4N3O2- 1 126.0309 -0.18
  133.0156 C5HN4O- 1 133.0156 0.34
  135.0314 C5H3N4O- 1 135.0312 1.26
  149.0343 C5H3N5O- 1 149.0343 0.16
  150.0421 C5H4N5O- 1 150.0421 -0.21
  162.042 C6H4N5O- 1 162.0421 -0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0138 147120.1 17
  65.0144 1065561.2 128
  66.0097 1495939 179
  67.0301 358964.1 43
  82.0411 267934.9 32
  90.0098 144409.7 17
  92.0255 4161400 500
  94.0411 121299.1 14
  107.0364 1075182.8 129
  108.0204 2226352.8 267
  119.0363 5146927 618
  120.0204 949886.9 114
  126.0309 1390836.4 167
  133.0156 7901328 949
  135.0314 632313.6 75
  149.0343 383650.6 46
  150.0421 8314203 999
  162.042 1684241.5 202
//
