ACCESSION: MSBNK-BAFG-CSL23111014691
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Remdesivir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C27H35N6O8P
CH$EXACT_MASS: 602.2254
CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
CH$LINK: CAS 1809249-37-3
CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.974 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 603.2327
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: splash10-004i-9500000000-cd6a2587368494625bad
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.0227 3.9 68
  41.0381 2.4 42
  42.0337 1.2 21
  43.0287 1.3 22
  43.0537 1.8 31
  44.0493 20.6 361
  50.0147 0.7 12
  51.0227 7.2 126
  64.0169 1.7 29
  65.038 2.4 42
  66.0337 0.8 14
  67.0171 2.1 36
  76.0176 3.1 54
  77.0383 57 999
  78.0331 11.7 205
  78.9935 3.1 54
  79.0281 0.8 14
  79.989 6.8 119
  87.9942 1 17
  91.0285 1.6 28
  91.0535 2.9 50
  92.0488 1.1 19
  93.044 1.3 22
  93.0687 0.8 14
  95.0483 11.4 199
  103.0281 5.5 96
  103.0531 4.8 84
  104.0356 1.2 21
  104.0483 0.9 15
  105.0443 17.9 313
  106.0043 5.4 94
  109.019 2.5 43
  118.0401 0.7 12
  118.0644 1.1 19
  119.0223 2.9 50
  119.0609 1.3 22
  120.0551 1.2 21
  120.0794 1.5 26
  121.0646 1.4 24
  124.0147 1.1 19
  129.0441 0.8 14
  130.0386 2.7 47
  135.0647 1.1 19
  137.014 5.4 94
  138.9929 1.5 26
  145.051 0.7 12
  147.0656 12.6 220
  159.0645 1 17
  161.045 1.5 26
  164.0244 1 17
  165.009 10.9 191
  172.0612 0.8 14
  182.035 1 17
//
