MassBank Record: MSBNK-BAFG-CSL2311091259
ACCESSION: MSBNK-BAFG-CSL2311091259
RECORD_TITLE: Ganciclovir; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ganciclovir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H13N5O4
CH$EXACT_MASS: 255.0968
CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1
CH$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: INCHIKEY
IRSCQMHQWWYFCW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.235 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0lec-2900000000-7a109e39bfff1a02fac5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
65.0164 0.2 181
66.0097 0.3 272
67.0295 0.1 90
92.0249 0.6 544
106.0308 0.1 90
107.035 0.3 272
108.02 0.5 454
108.0287 0.2 181
119.0094 0.1 90
119.038 0.7 635
120.0105 0.3 272
120.9892 0.2 181
121.0065 0.1 90
133.0154 1.1 999
150.0428 0.8 726
150.0575 0.1 90
162.0397 0.1 90
164.0029 0.2 181
//