ACCESSION: MSBNK-BAFG-CSL23111014690
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-004j-9800000000-86aae8c6ad081c10bb6e
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  39.0226 3.5 65
  41.0386 2.3 43
  42.0336 1.6 29
  43.0287 1.1 20
  43.0412 0.8 14
  43.0542 2.7 50
  44.0494 26.1 489
  51.0226 3.7 69
  64.0178 1.6 29
  65.0384 1.4 26
  67.0172 2 37
  76.017 2.5 46
  77.0381 53.3 999
  78.0331 11 206
  78.9936 3.8 71
  79.9891 8.1 151
  87.9936 1.8 33
  91.0279 0.9 16
  91.0532 3.2 59
  92.0262 0.7 13
  92.0481 1.3 24
  93.0434 3.1 58
  93.0686 1.5 28
  95.0485 19.5 365
  103.0284 5.5 103
  103.0535 9.6 179
  104.0358 1.5 28
  104.048 1.1 20
  105.044 20.4 382
  106.0045 8.3 155
  107.0462 0.8 14
  109.0187 2 37
  117.0439 0.8 14
  117.0546 0.9 16
  118.0398 0.7 13
  118.0644 1.6 29
  119.0231 4.8 89
  119.0595 2.9 54
  120.0543 1.8 33
  120.0798 2 37
  121.0402 0.5 9
  121.0636 4.5 84
  124.0147 1.6 29
  129.0433 1.4 26
  130.0386 5.3 99
  131.0227 0.9 16
  131.0476 1.2 22
  132.0537 0.8 14
  135.0649 2.7 50
  137.0143 5.9 110
  138.9936 1.9 35
  141.01 0.8 14
  145.0492 0.9 16
  146.0712 0.7 13
  147.0654 25.6 479
  156.0198 0.9 16
  158.0332 0.6 11
  159.0659 0.9 16
  161.0453 3 56
  164.0245 2.2 41
  165.0093 19.9 372
  172.0603 1.5 28
  173.0806 0.9 16
  175.0183 0.6 11
  182.0355 2.4 44
  183.0194 0.8 14
  200.0454 1.7 31
//
