ACCESSION: MSBNK-BAFG-CSL23111014686
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-1950000000-31d9d4ecb04b9b936139
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0232 3.3 12
  43.0541 3.9 14
  44.0495 32.4 122
  67.0175 7.8 29
  77.0381 20 75
  78.033 2.8 10
  79.9895 5 18
  95.0488 21.5 81
  103.0533 17 64
  105.0444 13.3 50
  106.0048 20.2 76
  119.0231 3.3 12
  119.0596 5.7 21
  120.0552 2.8 10
  120.0804 10.4 39
  121.0645 42.2 159
  124.0151 4 15
  130.0399 7.6 28
  131.048 4.7 17
  132.0544 2.7 10
  135.0657 11 41
  137.0138 3.3 12
  146.0707 6.4 24
  147.0663 74.2 279
  156.0206 5.3 19
  159.0662 6.3 23
  161.0453 9.2 34
  164.0258 4.6 17
  165.0099 81 305
  172.061 8.2 30
  173.0818 16.2 61
  174.0765 7.4 27
  175.0155 6.2 23
  175.0609 18.7 70
  182.0363 47.3 178
  183.0203 52.7 198
  199.0154 6.2 23
  200.0472 264.8 999
  201.0763 9 33
  202.0724 18.7 70
  229.0259 5.2 19
  229.0721 11.7 44
  274.0938 3.8 14
//