ACCESSION: MSBNK-Eawag-EQ00331505
RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-0098000000-4b622238a04a2f6912ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.47
  251.0509 C16H10ClN+ 1 251.0496 4.95
  276.0936 C22H12+ 1 276.0934 0.94
  277.1017 C22H13+ 1 277.1012 2.02
  278.1092 C22H14+ 1 278.109 0.78
  291.1045 C12H26Cl3O+ 2 291.1044 0.38
  292.1122 C12H27Cl3O+ 2 292.1122 0.05
  299.0627 C21H12Cl+ 1 299.0622 1.56
  304.1129 C13H27Cl3O+ 2 304.1122 2.32
  310.0549 C22H11Cl+ 1 310.0544 1.78
  311.0623 C22H12Cl+ 1 311.0622 0.39
  312.0702 C22H13Cl+ 1 312.07 0.56
  327.0808 C22H14ClN+ 2 327.0809 -0.28
  340.0893 C23H15ClN+ 2 340.0888 1.65
  346.0314 C22H12Cl2+ 1 346.0311 1.08
  348.0472 C22H14Cl2+ 1 348.0467 1.31
  361.0425 C22H13Cl2N+ 2 361.042 1.64
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0699 1177002.2 107
  251.0509 235270.2 21
  276.0936 10892213 999
  277.1017 2106542 193
  278.1092 4423878.5 405
  291.1045 2812548.2 257
  292.1122 1172053 107
  299.0627 597046.2 54
  304.1129 437507.5 40
  310.0549 3837788.8 351
  311.0623 1924144.6 176
  312.0702 2839584.8 260
  327.0808 2563880.2 235
  340.0893 1962795.1 180
  346.0314 6194349 568
  348.0472 987923 90
  361.0425 412739.1 37
//
