ACCESSION: MSBNK-BAFG-CSL23111014677
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0fr2-3910000000-cdb593bf8c0cc9e93ee2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.023 4.1 58
  41.0383 2 28
  42.0336 1.2 17
  43.0284 1.2 17
  43.0422 0.9 12
  43.0543 6.2 87
  44.0494 40.5 574
  51.0228 0.9 12
  67.0176 7.4 105
  77.0382 39.5 560
  78.033 5.7 80
  78.9935 2.8 39
  79.9893 6.9 97
  87.9941 3.1 43
  91.0533 4.4 62
  92.0485 0.9 12
  93.0442 1.9 26
  93.0687 2.8 39
  95.0487 32.6 462
  103.0287 3.9 55
  103.0538 16.6 235
  104.0367 0.9 12
  104.0492 2.3 32
  105.0442 22.7 322
  106.0047 23.9 339
  117.0438 0.8 11
  118.0649 2 28
  119.0233 3.3 46
  119.0593 5.8 82
  120.0551 4.3 61
  120.0798 8.3 117
  121.0386 1.4 19
  121.064 28.4 403
  124.0149 3.8 53
  129.0441 2.9 41
  130.0389 9.6 136
  131.024 1.5 21
  131.0477 3.9 55
  132.0543 2.7 38
  133.0395 1.1 15
  134.058 0.8 11
  135.0659 7 99
  137.0146 6.2 87
  138.9932 1.4 19
  141.0095 1.9 26
  146.07 3.4 48
  147.066 66.4 942
  156.0199 3.5 49
  156.0554 1.3 18
  157.0043 2.6 36
  158.0343 1.7 24
  158.0609 0.7 9
  159.0656 2.7 38
  161.0454 8.7 123
  164.0249 6.9 97
  165.0096 70.4 999
  172.0621 5.6 79
  173.067 0.8 11
  173.0815 5.5 78
  174.0769 4.6 65
  175.0145 4.1 58
  175.0609 5.9 83
  182.0361 25.9 367
  183.0204 17.8 252
  199.013 1.1 15
  200.047 55.7 790
  201.0772 1 14
  202.0714 2.9 41
  229.0715 1 14
//
