ACCESSION: MSBNK-BAFG-CSL2311108809
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$SPLASH: splash10-03fr-0069000000-053a61125e04aae2adbf
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  68.0555 7.6 26
  70.0711 5.1 17
  82.0696 18.3 64
  83.0776 15.4 54
  84.0849 27.4 96
  214.0255 6.4 22
  215.0535 2.9 10
  222.0535 2.8 9
  229.0616 3.6 12
  230.0653 4 14
  234.0561 6 21
  235.0553 7.1 24
  236.0585 3.7 12
  238.0293 3.5 12
  243.0761 4.4 15
  244.0813 3.7 12
  246.0464 19.9 69
  247.0574 9.3 32
  249.0326 3.4 11
  249.064 11.5 40
  252.043 9.3 32
  253.0584 5 17
  254.0766 3.9 13
  258.0345 6.4 22
  259.0447 5.8 20
  260.0573 9.9 34
  261.0781 4.3 15
  263.0833 6.2 21
  264.031 26.8 94
  264.087 3.3 11
  265.0518 3.6 12
  266.0576 16.6 58
  267.0565 4 14
  270.0338 8.8 30
  270.0984 3.7 12
  271.105 57.5 201
  272.0511 16.6 58
  272.1135 4.7 16
  273.0635 20.7 72
  274.086 4 14
  275.0888 5.5 19
  276.0465 3.7 12
  278.0413 42.9 150
  279.0544 25.9 90
  280.0645 9.5 33
  281.0875 11.1 38
  283.0419 4.9 17
  284.0519 22.9 80
  285.0471 10.2 35
  286.0676 9.9 34
  289.0968 3.3 11
  290.0436 3.8 13
  290.1031 6.9 24
  291.111 41.9 147
  292.0184 13.8 48
  292.0572 3.3 11
  293.07 33.3 116
  296.051 29.8 104
  298.0636 19.8 69
  299.0614 20.5 71
  300.0872 3.4 11
  301.0953 46.4 162
  302.0405 20.2 70
  304.0664 8.6 30
  305.0506 8.5 29
  312.0789 6.9 24
  313.0773 59.9 210
  314.0942 7.4 25
  316.0562 11 38
  318.0634 4 14
  319.0686 6.3 22
  319.1024 3.7 12
  320.0899 9.2 32
  321.1012 96.4 338
  324.0823 9.4 32
  326.0867 3.1 10
  333.0826 83.3 292
  339.0933 30.9 108
  340.1002 5.5 19
  341.1075 60.6 212
  359.1024 3.7 12
  359.9719 8.3 29
  361.1131 284.6 999
  379.1239 131.7 462
//