ACCESSION: MSBNK-BAFG-CSL23111014678
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0uyj-2920000000-90b073389f44f5dd40b3
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  39.0229 3.1 21
  41.0386 1.6 11
  43.0543 5.4 37
  44.0496 44.3 306
  67.0176 7.7 53
  77.0383 30.5 210
  78.0337 3.6 24
  78.9937 2.9 20
  79.989 5.9 40
  87.994 2.1 14
  91.0535 2.7 18
  93.0442 1.5 10
  93.0689 3.2 22
  95.0486 31 214
  103.0281 2.7 18
  103.0535 18.8 129
  104.036 1.5 10
  104.0488 1.6 11
  105.0441 20.4 141
  106.0046 24.9 172
  118.0642 2.9 20
  119.0236 3.6 24
  119.0599 6.7 46
  120.0551 3.8 26
  120.0799 11 76
  121.0642 41.8 288
  124.015 4.2 29
  129.0447 2.2 15
  130.0395 10.9 75
  131.0483 5.7 39
  132.0554 2.4 16
  133.0391 1.5 10
  135.0659 11 76
  137.0145 4.9 33
  141.0094 3.5 24
  146.0709 7 48
  147.0661 89.6 619
  156.0203 5.2 35
  156.0553 2.1 14
  157.0044 1.7 11
  158.0344 2.3 15
  159.0661 5.7 39
  161.0453 11 76
  164.0259 5.7 39
  165.0096 84.2 582
  172.0612 7 48
  173.0673 1.5 10
  173.0815 9.7 67
  174.0766 5.6 38
  175.0143 5.5 38
  175.0612 10.6 73
  182.0362 44.2 305
  183.0204 36.8 254
  199.0152 3.7 25
  200.0471 144.5 999
  201.0764 3.6 24
  202.0721 8.6 59
  229.0714 4.5 31
//
