ACCESSION: MSBNK-BAFG-CSL23111014681
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-05ot-5900000000-644e3783da8ebcb2a6d8
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  39.0228 4.2 83
  41.0382 2 39
  42.0339 1.6 31
  43.029 1.3 25
  43.0408 0.5 9
  43.0542 3.9 77
  44.0496 36.4 721
  51.0224 2.1 41
  64.0178 0.8 15
  65.0377 1.3 25
  67.0175 4.6 91
  76.0177 1.4 27
  77.0249 0.7 13
  77.0382 50.4 999
  78.0333 8.2 162
  78.9938 4 79
  79.9889 9.5 188
  87.9943 2.1 41
  91.028 0.9 17
  91.0534 3.3 65
  92.0254 0.5 9
  92.0482 1.8 35
  93.0444 1.8 35
  93.0693 2.8 55
  95.0486 24.9 493
  103.029 4.1 81
  103.0534 13.2 261
  104.0362 2 39
  104.0484 2 39
  105.0442 26.7 529
  106.0047 18.6 368
  109.0191 1.6 31
  117.0435 1 19
  117.0571 0.7 13
  118.0392 0.9 17
  118.0641 2.4 47
  119.0228 5.5 109
  119.0596 4.9 97
  120.0552 3.3 65
  120.08 4.7 93
  121.0386 0.9 17
  121.0641 17.5 346
  124.0154 2.8 55
  129.0435 2 39
  130.0392 8.8 174
  131.0238 1 19
  131.0478 3.2 63
  132.0543 2.1 41
  133.0381 1.1 21
  134.0565 0.6 11
  135.0661 5.5 109
  137.0144 6.8 134
  138.9936 1.8 35
  141.0091 1.1 21
  145.0506 0.9 17
  146.0573 0.5 9
  146.0712 1.3 25
  147.0659 49.8 987
  156.0212 1.8 35
  156.054 0.6 11
  157.0051 0.7 13
  158.0336 1.3 25
  159.0657 3.1 61
  161.045 6.7 132
  164.0257 5 99
  165.0094 42.4 840
  172.0615 2.8 55
  173.081 2 39
  174.0764 1.5 29
  175.0151 2.3 45
  175.061 1.6 31
  182.0354 10.7 212
  183.0198 5.4 107
  200.0469 13.9 275
//
