ACCESSION: MSBNK-Eawag-EQ00331503
RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0002-0009220000-afda75597c7e8c08d658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.67
  74.0964 C4H12N+ 1 74.0964 -0.08
  100.1121 C6H14N+ 1 100.1121 0.51
  130.159 C8H20N+ 1 130.159 -0.49
  312.0706 C22H13Cl+ 1 312.07 1.83
  313.0781 C22H14Cl+ 1 313.0779 0.93
  327.0814 C22H14ClN+ 2 327.0809 1.4
  346.0315 C22H12Cl2+ 1 346.0311 1.17
  347.0387 C22H13Cl2+ 1 347.0389 -0.52
  348.0472 C22H14Cl2+ 1 348.0467 1.39
  375.0574 C23H15Cl2N+ 2 375.0576 -0.61
  383.0161 C22H14Cl3+ 1 383.0156 1.43
  383.1439 C26H22ClN+ 2 383.1435 0.94
  454.0899 C26H23Cl3N+ 2 454.0891 1.94
  468.1056 C27H25Cl3N+ 2 468.1047 1.91
  510.1526 C30H31Cl3N+ 1 510.1517 1.79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 2121873.5 105
  74.0964 550364.4 27
  100.1121 362431.9 18
  130.159 829735.4 41
  312.0706 948713.4 47
  313.0781 1010630.2 50
  327.0814 3384869.8 168
  346.0315 20080826 999
  347.0387 870920.6 43
  348.0472 7353736.5 365
  375.0574 364425.4 18
  383.0161 10053162 500
  383.1439 2355581.2 117
  454.0899 10511224 522
  468.1056 1304798.9 64
  510.1526 10711833 532
//
