ACCESSION: MSBNK-Eawag-EQ00331504
RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0002-0019000000-041364fa15a70bfe0dbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.61
  100.1121 C6H14N+ 1 100.1121 -0.18
  236.0387 C16H9Cl+ 1 236.0387 -0.24
  276.0935 C22H12+ 1 276.0934 0.61
  278.1093 C22H14+ 1 278.109 0.89
  310.0551 C22H11Cl+ 1 310.0544 2.28
  311.0626 C22H12Cl+ 1 311.0622 1.17
  312.0701 C22H13Cl+ 1 312.07 0.27
  313.0784 C22H14Cl+ 1 313.0779 1.71
  327.0813 C22H14ClN+ 2 327.0809 1.02
  340.0894 C23H15ClN+ 2 340.0888 1.92
  346.0315 C22H12Cl2+ 1 346.0311 1.26
  347.039 C22H13Cl2+ 1 347.0389 0.45
  348.0473 C22H14Cl2+ 1 348.0467 1.57
  362.0505 C22H14Cl2N+ 2 362.0498 1.95
  374.0507 C23H14Cl2N+ 2 374.0498 2.42
  383.0156 C22H14Cl3+ 1 383.0156 0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0699 2276197.8 104
  100.1121 417453.5 19
  236.0387 445735.6 20
  276.0935 3832440.2 176
  278.1093 2877218.2 132
  310.0551 1028976 47
  311.0626 1576750.4 72
  312.0701 2673358 123
  313.0784 2936344.5 135
  327.0813 6665071 306
  340.0894 3457929.8 159
  346.0315 21693886 999
  347.039 1359242.4 62
  348.0473 6000821 276
  362.0505 434616.1 20
  374.0507 2022416.8 93
  383.0156 1403835.1 64
//
