ACCESSION: MSBNK-BAFG-CSL23111014682
RECORD_TITLE: Remdesivir; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-004i-9300000000-8fe9c8a14c75157320b8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  37.0075 0.6 11
  39.0228 3.3 64
  41.0385 1.5 29
  42.0332 1.6 31
  43.0294 1.3 25
  43.0412 0.6 11
  43.0542 1.5 29
  44.0492 19.8 386
  50.0145 1.3 25
  51.0226 7.9 154
  60.983 0.5 9
  64.0182 2.7 52
  65.0381 3.2 62
  66.0329 0.8 15
  67.0171 1.1 21
  76.0176 4.8 93
  77.0252 1 19
  77.0381 51.2 999
  78.033 11.9 232
  78.9937 3.1 60
  79.028 0.8 15
  79.9887 6 117
  83.0047 0.6 11
  87.994 1 19
  91.0279 1.4 27
  91.0529 2.7 52
  92.0245 0.9 17
  92.049 0.9 17
  93.0439 1.6 31
  95.0481 8 156
  103.0282 5.2 101
  103.0531 3.4 66
  104.0358 1.2 23
  104.049 0.7 13
  105.0438 14.4 280
  106.0044 1.9 37
  107.046 0.6 11
  109.0197 2.5 48
  117.0553 0.7 13
  118.0395 0.9 17
  118.064 0.9 17
  119.0232 4 78
  119.0585 1 19
  120.0538 1 19
  120.0794 0.6 11
  121.0634 0.6 11
  124.0145 0.8 15
  130.0386 3.6 70
  135.0652 0.6 11
  137.0141 4.3 83
  138.9936 1.2 23
  147.0655 7.3 142
  161.0442 1.2 23
  165.009 5 97
//
