ACCESSION: MSBNK-Eawag-EQ00331502
RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3315
CH$NAME: Lumefantrine
CH$NAME: Benflumetol
CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H32Cl3NO
CH$EXACT_MASS: 527.1549477
CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O
CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
CH$LINK: CAS 82186-77-4
CH$LINK: PUBCHEM CID:108031
CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25021291
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min
MS$FOCUSED_ION: BASE_PEAK 528.1627
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-03di-0000090000-21936313c615b3d3c324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  346.0313 C22H12Cl2+ 1 346.0311 0.64
  383.0167 C22H14Cl3+ 1 383.0156 2.87
  454.0902 C26H23Cl3N+ 2 454.0891 2.61
  468.1051 C27H25Cl3N+ 2 468.1047 0.74
  510.1521 C30H31Cl3N+ 1 510.1517 0.84
  528.163 C30H33Cl3NO+ 1 528.1622 1.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  346.0313 1239473.5 11
  383.0167 2214179.5 20
  454.0902 4580521.5 41
  468.1051 3583863.5 32
  510.1521 109313344 999
  528.163 11849601 108
//
