ACCESSION: MSBNK-BAFG-CSL2311108804
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Mefloquine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₁₆F₆N₂O
CH$EXACT_MASS: 378.1167
CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
CH$LINK: CAS 53230-10-7
CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 379.124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0029000000-5e785a7c982a70fd8ce5
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  82.0698 18.1 19
  83.0777 21.3 23
  84.0845 42.7 46
  246.041 16.3 17
  264.027 24.6 26
  266.0573 15.8 17
  271.1053 64.9 70
  272.0509 20.2 22
  273.0636 19.8 21
  278.041 41.1 44
  279.0545 28.6 31
  280.0626 9.5 10
  281.0875 16.1 17
  284.0502 22.7 24
  285.0471 11 11
  290.1025 12.4 13
  291.111 83.1 90
  292.0198 34.9 38
  293.0702 38.8 42
  296.0509 30.4 33
  298.0653 34.6 37
  299.0626 32.7 35
  301.0957 83.8 91
  302.042 33.3 36
  304.0679 13.2 14
  305.0521 11.4 12
  312.0785 11.2 12
  313.0767 103.2 112
  314.0974 11.6 12
  316.0565 18.5 20
  319.0706 10.1 11
  320.0946 13.8 15
  321.1018 236.2 257
  324.0798 17.8 19
  333.0833 202.1 220
  339.0935 56.8 61
  340.0974 11.9 12
  341.1085 130 141
  359.9676 11.4 12
  361.1138 917.2 999
  379.1251 121.7 132
//