ACCESSION: MSBNK-BAFG-CSL2311108811
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00gj-0091000000-cc424a58bdbe30fa666c
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  56.0564 2.6 24
  67.05 2.6 24
  68.0558 15.7 147
  68.9995 1.3 12
  70.0712 6.7 62
  80.0542 5.4 50
  81.0623 1.8 16
  82.0697 42.2 396
  83.0773 12.2 114
  84.0846 21.7 203
  96.0844 1.3 12
  140.049 2.5 23
  152.0505 1.1 10
  153.0564 1.2 11
  163.0358 1.1 10
  165.0577 2.4 22
  166.0643 2.9 27
  169.0421 1.5 14
  171.0362 1.5 14
  176.0309 1.3 12
  177.0483 2.1 19
  178.0667 3.1 29
  179.0641 2.5 23
  180.0716 1.5 14
  181.0758 2.8 26
  182.0368 1.9 17
  182.0559 1.3 12
  183.0409 8.5 79
  184.0579 1.7 15
  189.0381 9.9 92
  190.0476 3.4 31
  191.0634 2.2 20
  194.0194 3.6 33
  194.0397 2 18
  194.0815 1.2 11
  195.0447 2.3 21
  195.0934 1.1 10
  196.0383 5.2 48
  196.0583 1.3 12
  197.0605 3.3 30
  201.0303 1.7 15
  202.0467 17.2 161
  203.0545 6.1 57
  204.0805 3.4 31
  205.0801 2.6 24
  206.0934 1.9 17
  207.05 1.7 15
  208.0379 5.4 50
  208.0569 2.6 24
  209.048 10.5 98
  210.0594 6.9 64
  211.0694 1.3 12
  213.0352 2.9 27
  214.0297 33.8 317
  215.0545 23.4 219
  216.0619 16.3 153
  217.0633 5.6 52
  219.0399 2.2 20
  219.0921 1.1 10
  220.038 8.4 78
  221.0328 8.5 79
  221.0997 1.3 12
  221.1145 1.9 17
  222.0525 10.8 101
  222.1147 1.6 15
  223.0653 10.6 99
  224.072 5.6 52
  226.0443 10.6 99
  227.0479 5.9 55
  228.0537 10.3 96
  229.0606 15.5 145
  230.0664 15.7 147
  231.0444 1.6 15
  231.0683 1.1 10
  231.0888 2.8 26
  232.038 3.5 32
  233.0455 6.7 62
  234.0539 28.7 269
  235.0543 15.7 147
  236.0585 14.2 133
  237.0349 1.3 12
  237.071 2.7 25
  238.028 28 262
  239.04 6.7 62
  240.0452 11.5 107
  241.0632 5.4 50
  242.066 4.6 43
  243.0721 23.8 223
  244.0204 9.6 90
  244.0788 8.4 78
  245.0334 1.9 17
  246.0499 59.3 556
  247.0577 25.2 236
  248.0638 10.7 100
  249.0646 25.8 242
  250.0451 1.6 15
  250.071 11.1 104
  251.0375 4.2 39
  251.0943 5.4 50
  252.0437 37.6 353
  253.0577 19.4 182
  254.0762 9.1 85
  255.0736 6.8 63
  256.0813 3.2 30
  257.0479 1.5 14
  257.0899 1.5 14
  258.036 33.1 310
  259.047 23.2 217
  260.0592 24.2 227
  261.0723 10.6 99
  262.071 5.2 48
  263.0793 15.6 146
  264.0366 64.3 603
  264.0862 3.7 34
  265.0429 13.5 126
  266.0587 29.4 276
  267.0537 6.2 58
  268.0779 1.2 11
  269.0885 8.8 82
  270.0335 23.8 223
  270.0955 6.2 58
  271.0325 6.7 62
  271.104 106.4 999
  272.0527 33.9 318
  272.1095 1.8 16
  273.0643 45.6 428
  274.0815 6.9 64
  275.0825 5.1 47
  276.0403 6.3 59
  277.0474 1.7 15
  277.095 1.2 11
  278.0409 87.5 821
  279.0549 33.2 311
  280.0632 17.4 163
  281.0854 13.6 127
  282.0333 2.3 21
  283.041 13.4 125
  284.0504 45.5 427
  285.0484 25 234
  286.0682 14.7 138
  287.0665 2 18
  288.0478 1.4 13
  289.0938 3.4 31
  290.0416 1.9 17
  290.1023 5.2 48
  291.0438 5.9 55
  291.1111 17 159
  292.0609 6.9 64
  293.0694 44.6 418
  296.049 46.3 434
  297.0454 7.2 67
  298.0565 26.9 252
  299.0618 17.2 161
  300.0867 6.1 57
  301.096 19.4 182
  302.0412 15.2 142
  304.0456 1.3 12
  304.0685 5.5 51
  305.0561 13.1 122
  306.0789 2.9 27
  308.0482 1.7 15
  309.0589 2.5 23
  311.0585 6 56
  312.0744 4 37
  313.0767 34.6 324
  314.0899 1.4 13
  316.0556 7.8 73
  317.0557 4.9 46
  318.0579 3 28
  319.0616 1.3 12
  319.0855 5 46
  320.0911 9.5 89
  321.1012 28.5 267
  323.0593 3.4 31
  324.0803 2.4 22
  325.0781 2.2 20
  326.0802 1.5 14
  331.0656 1.7 15
  333.0823 17.5 164
  339.0903 15.5 145
  340.104 1.6 15
  341.1102 2.2 20
  361.1153 14.4 135
//