ACCESSION: MSBNK-BAFG-CSL2311108806
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-03di-0190000000-f69fdb727f22a9e230d9
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  42.0459 0.8 12
  54.0432 1.9 30
  56.0578 5.7 91
  67.0483 4.7 75
  68.0563 20.4 328
  69.0003 3.1 49
  70.0707 7.9 127
  77.045 1.1 17
  80.0546 6 96
  82.0698 49.7 800
  83.0772 7.5 120
  84.0845 17.9 288
  96.0827 2.4 38
  128.0568 0.8 12
  132.0349 0.9 14
  133.0465 3.9 62
  140.0502 7.5 120
  141.0595 0.8 12
  143.0325 0.7 11
  145.0275 1.2 19
  151.0396 1.4 22
  151.0545 2 32
  152.0505 6.1 98
  153.057 2.7 43
  154.0644 1.8 29
  158.042 2.2 35
  159.0432 1.1 17
  161.0219 1 16
  162.0271 0.7 11
  163.0382 3.6 58
  164.051 1.5 24
  165.0576 9.9 159
  166.0658 6.1 98
  167.0677 2.3 37
  168.0253 1 16
  168.0379 0.6 9
  168.0815 1.2 19
  169.0296 3.3 53
  169.0456 3.1 49
  170.0429 2.6 41
  171.0383 3.5 56
  174.019 0.7 11
  174.0354 0.6 9
  175.0382 1.2 19
  176.0299 7.2 116
  177.0517 8.5 136
  178.0662 6.8 109
  179.0627 6.6 106
  180.0524 0.9 14
  180.0718 2.4 38
  181.0295 0.9 14
  181.049 1.5 24
  181.0777 3.1 49
  182.0375 9.5 153
  183.043 14.9 240
  184.0557 5.5 88
  187.0375 4.1 66
  188.0348 6.8 109
  189.0405 24.5 394
  190.0523 10.3 165
  191.0674 5.1 82
  192.0681 3.2 51
  193.0286 1.3 20
  193.0777 3 48
  194.022 17.6 283
  194.0819 2 32
  195.0472 6.5 104
  195.0933 2 32
  196.0413 16.6 267
  197.0249 0.6 9
  197.0584 5.6 90
  198.0561 1.3 20
  199.0342 1.4 22
  200.0309 2.1 33
  200.0462 1.1 17
  201.0336 7.6 122
  202.0474 34 547
  203.0572 10 161
  204.0555 1.8 29
  204.0775 6.5 104
  205.0242 0.7 11
  205.0825 3.4 54
  206.0384 2.1 33
  206.0836 1.2 19
  206.0978 1.3 20
  207.0314 1.2 19
  207.0485 2.6 41
  208.0423 18.8 302
  209.0508 17.7 285
  210.058 11.2 180
  211.0202 1.1 17
  211.0704 1.9 30
  212.03 3.5 56
  213.0357 10.3 165
  214.0312 62 999
  215.0538 39.9 642
  216.0627 19.3 310
  217.0618 5.6 90
  218.0248 2.6 41
  218.0695 0.7 11
  218.087 0.8 12
  219.0393 5.4 87
  219.0908 1.6 25
  220.0386 17.2 277
  220.1051 1.1 17
  221.0358 9.5 153
  221.107 3.5 56
  222.0549 11.8 190
  222.1149 0.9 14
  223.0669 14.8 238
  224.0277 1 16
  224.0639 1 16
  224.0761 2.6 41
  225.0359 2 32
  226.0462 22.4 360
  227.0466 12.1 194
  228.0521 17.3 278
  229.0615 21.7 349
  230.0667 20.6 331
  231.028 5.1 82
  231.084 3 48
  232.0368 7.1 114
  233.045 11.6 186
  234.0539 39.3 633
  235.0552 13.7 220
  236.0602 16.8 270
  237.0387 1.9 30
  237.0688 1.9 30
  238.0287 48.4 779
  239.0424 9.6 154
  240.0526 15.3 246
  241.0605 7.2 116
  242.0665 5.1 82
  243.0274 0.7 11
  243.0737 34.3 552
  244.0272 16.7 269
  244.0825 4.8 77
  245.0213 1.5 24
  245.0394 6.5 104
  246.0499 54.4 876
  247.0586 21.6 348
  248.0634 11.3 182
  249.0643 29.1 468
  250.0454 4.6 74
  250.0725 8.1 130
  251.0326 8.3 133
  251.099 3.6 58
  252.0453 44.8 721
  253.0576 20.8 335
  254.0426 0.8 12
  254.0711 8.8 141
  255.0745 7.3 117
  256.0379 1.4 22
  256.0808 2.6 41
  257.0443 2.1 33
  257.0946 0.7 11
  258.0348 42.8 689
  259.0483 23 370
  260.0585 20.1 323
  261.0683 6.1 98
  262.0327 1.2 19
  262.0725 4.5 72
  263.0334 1 16
  263.0809 11.1 178
  264.0416 51.3 826
  264.0894 1.2 19
  265.0492 14.2 228
  266.0592 17.4 280
  267.0606 5.5 88
  268.0748 1.7 27
  269.0426 0.8 12
  269.0913 10.8 174
  270.0345 22.1 356
  270.097 5.9 95
  271.0344 9.8 157
  271.1047 46.4 747
  272.0525 20.3 327
  273.0631 31.7 510
  274.0843 4.6 74
  275.0793 3.6 58
  276.042 7.5 120
  277.0428 2.3 37
  277.0575 1.1 17
  278.0419 44.7 720
  279.0562 23.3 375
  280.0675 7.8 125
  281.0854 4.3 69
  282.0339 2.5 40
  283.0418 16.8 270
  284.0516 25.6 412
  285.0518 19.3 310
  286.0263 0.8 12
  286.0718 5.9 95
  287.0815 0.9 14
  288.0481 1.7 27
  289.0584 1.2 19
  289.0955 1.8 29
  290.1 1.5 24
  291.0467 4.5 72
  291.1114 3.1 49
  292.0646 3.8 61
  293.0698 16.4 264
  296.0494 25.1 404
  297.0458 8.2 132
  298.0543 17.9 288
  299.0662 7.5 120
  300.0895 1.8 29
  301.0973 3.9 62
  302.0408 5 80
  304.0647 3 48
  305.0626 7.7 124
  308.0479 1.3 20
  309.058 1.2 19
  311.0631 3.6 58
  312.0694 1.1 17
  313.0772 5.3 85
  316.0489 0.7 11
  316.0661 1.1 17
  317.0532 3.8 61
  318.0657 1 16
  319.086 3 48
  320.092 2.6 41
  321.1071 2.5 40
  322.0483 0.8 12
  323.0593 5 80
  324.0716 0.8 12
  325.0741 0.8 12
  331.0724 0.8 12
  333.0835 1.5 24
  339.0954 2.9 46
//