ACCESSION: MSBNK-Eawag-EQ00331506
RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-004i-0093000000-663964b4111bc3799303
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.01
  58.0652 C3H8N+ 1 58.0651 0.83
  202.0778 C16H10+ 1 202.0777 0.49
  263.0856 C21H11+ 1 263.0855 0.12
  264.0931 C21H12+ 1 264.0934 -0.94
  265.1014 C21H13+ 1 265.1012 1
  276.0936 C22H12+ 1 276.0934 0.94
  277.1014 C22H13+ 1 277.1012 0.92
  278.1097 C22H14+ 1 278.109 2.43
  291.1045 C12H26Cl3O+ 2 291.1044 0.49
  299.0627 C21H12Cl+ 1 299.0622 1.66
  310.0547 C22H11Cl+ 1 310.0544 1.19
  311.0627 C22H12Cl+ 1 311.0622 1.66
  312.0698 C22H13Cl+ 2 312.07 -0.61
  325.0662 C22H12ClN+ 2 325.0653 2.94
  327.0813 C22H14ClN+ 2 327.0809 1.12
  340.0896 C23H15ClN+ 2 340.0888 2.37
  346.0316 C22H12Cl2+ 1 346.0311 1.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.07 893143.1 53
  58.0652 398887.8 24
  202.0778 479320.3 28
  263.0856 601242.9 36
  264.0931 251692.8 15
  265.1014 1174943.9 70
  276.0936 16590218 999
  277.1014 3354427.8 201
  278.1097 2946022.5 177
  291.1045 5259986.5 316
  299.0627 1082703.5 65
  310.0547 5537560.5 333
  311.0627 967598.8 58
  312.0698 2060751.4 124
  325.0662 514412.7 30
  327.0813 1002939.7 60
  340.0896 1303850.8 78
  346.0316 981101.6 59
//
