ACCESSION: MSBNK-Eawag-EQ01102105
RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-006x-0590000000-b01cea2abbdae8b9df13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0059 C7H5ClF+ 1 143.0058 0.17
  156.0446 C10H6NO+ 1 156.0444 1.18
  158.0598 C10H8NO+ 2 158.06 -1.76
  183.0602 C13H8F+ 1 183.0605 -1.31
  184.0392 C11H6NO2+ 1 184.0393 -0.48
  218.0288 C13H8ClF+ 1 218.0293 -2.3
  237.0582 C15H8FNO+ 2 237.0584 -1.11
  238.0661 C15H9FNO+ 2 238.0663 -0.7
  242.0611 C14H9FNO2+ 2 242.0612 -0.2
  245.04 C14H9ClFN+ 2 245.0402 -0.82
  246.0549 C16H8NO2+ 3 246.055 -0.35
  249.0349 C13H9ClFNO+ 3 249.0351 -0.83
  261.0478 C15H11ClFO+ 2 261.0477 0.33
  272.0274 C15H8ClFNO+ 3 272.0273 0.22
  273.0349 C18H6FO2+ 3 273.0346 0.84
  276.0226 C14H8ClFNO2+ 2 276.0222 1.3
  300.0585 C17H12ClFNO+ 3 300.0586 -0.37
  316.0537 C17H12ClFNO2+ 3 316.0535 0.5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  143.0059 5596941 999
  156.0446 540440.9 96
  158.0598 145761.3 26
  183.0602 645479.1 115
  184.0392 174894.2 31
  218.0288 223673.5 39
  237.0582 175438.3 31
  238.0661 2531169.2 451
  242.0611 1200603.2 214
  245.04 1768930.1 315
  246.0549 142112.3 25
  249.0349 1275036 227
  261.0478 182116.6 32
  272.0274 560741.6 100
  273.0349 2974917.2 530
  276.0226 357400.2 63
  300.0585 597550.5 106
  316.0537 352978.8 63
//
