MassBank Record: MSBNK-BAFG-CSL2311091258
ACCESSION: MSBNK-BAFG-CSL2311091258
RECORD_TITLE: Ganciclovir; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-0udi-0910000000-8181a783085f09164d6d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
92.0276 0.3 85
108.0174 0.2 57
119.0377 0.6 171
120.0236 0.3 85
133.0149 1.4 399
135.0296 0.2 57
150.0421 3.5 999
162.0431 1.1 313
163.9982 0.6 171
254.0902 1.6 456
//
system version 2.2.6-SNAPSHOT