ACCESSION: MSBNK-Eawag-EQ01102103
RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11021
CH$NAME: Elvitegravir
CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H23ClFNO5
CH$EXACT_MASS: 447.1248787
CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
CH$LINK: CAS 697761-98-1
CH$LINK: KEGG D06677
CH$LINK: PUBCHEM CID:5277135
CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16112439
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min
MS$FOCUSED_ION: BASE_PEAK 448.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03dl-0009000000-3238ee29c700a89b2158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0059 C7H5ClF+ 1 143.0058 0.6
  214.0497 C12H8NO3+ 1 214.0499 -0.59
  316.0535 C17H12ClFNO2+ 3 316.0535 -0.08
  344.0484 C18H12ClFNO3+ 3 344.0484 0
  362.059 C18H14ClFNO4+ 3 362.059 0
  448.1318 C23H24ClFNO5+ 1 448.1322 -0.86
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  143.0059 2192855 100
  214.0497 310982.6 14
  316.0535 514889 23
  344.0484 9864393 452
  362.059 21789938 999
  448.1318 1009476.4 46
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