ACCESSION: MSBNK-BAFG-CSL2311108812
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03k9-0096000000-4dc158ce6b891e2bcbb8
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  68.0562 15.1 56
  70.0719 7.5 28
  80.054 5.4 20
  82.0697 38.7 145
  83.0776 29.1 109
  84.0847 34.2 128
  183.0441 3.3 12
  189.0396 3.1 11
  202.0471 5.3 19
  209.0501 4.2 15
  210.0558 3.2 12
  214.0285 11 41
  215.0532 7.2 27
  216.0636 7.3 27
  221.0309 5.9 22
  222.0528 7.3 27
  223.0656 4.7 17
  224.0694 4.2 15
  228.0587 5 18
  229.0611 10.1 38
  230.0663 7.7 29
  234.054 12.8 48
  235.0542 13.3 50
  236.0592 9.5 35
  238.0275 9.4 35
  240.0488 6.5 24
  243.073 8.5 32
  244.0206 2.8 10
  244.0809 7.5 28
  246.0479 42.7 160
  247.0596 19 71
  248.0683 8.2 30
  249.0644 21.1 79
  250.0726 11.3 42
  251.095 4 15
  252.044 18.6 70
  253.0568 12.6 47
  254.0721 7.8 29
  255.0772 6.1 22
  258.0361 16 60
  259.0483 15.6 58
  260.0548 22.3 84
  261.0774 10.2 38
  262.0731 6.1 22
  263.0798 12.5 47
  264.0298 65.9 248
  264.087 9.1 34
  265.0448 8.4 31
  266.059 36.6 137
  267.0523 10.9 41
  269.0888 4.9 18
  270.0338 21 79
  270.0946 9.6 36
  271.0304 3.1 11
  271.1046 143 539
  272.0504 38.6 145
  272.1106 7.6 28
  273.0637 44.8 168
  274.0831 7.8 29
  275.0875 6.7 25
  276.0457 3.9 14
  278.0413 108.7 409
  279.0539 61.5 231
  280.0649 20.4 76
  281.0892 24.8 93
  283.041 7.7 29
  284.0507 52.6 198
  285.049 28.9 108
  286.0692 21.6 81
  287.0629 3.5 13
  289.0942 5 18
  290.0407 4.7 17
  290.1023 12.3 46
  291.0411 7.1 26
  291.1112 63.3 238
  292.0199 13.5 50
  292.0616 6.3 23
  292.1192 2.8 10
  293.0701 82.3 310
  296.0506 60.3 227
  297.0472 3.9 14
  298.0621 33.1 124
  299.0616 42.3 159
  300.0812 11.6 43
  301.0955 74.1 279
  302.0391 32.2 121
  304.0719 14.1 53
  305.052 13.8 52
  306.0767 3.8 14
  309.0593 2.7 10
  311.0602 5.8 21
  312.0789 10.2 38
  313.0766 129.4 487
  314.0955 5.7 21
  316.0564 19.9 75
  317.0566 3 11
  318.0607 5.8 21
  319.0744 12.5 47
  320.0938 20.3 76
  321.1016 162.5 612
  324.0775 9.8 36
  326.0855 4.2 15
  331.0696 3.8 14
  333.0831 131.5 495
  339.0934 51.6 194
  340.0974 8.2 30
  341.1087 42.3 159
  359.0966 4.6 17
  361.1152 265 999
//