ACCESSION: MSBNK-BAFG-CSL2311108801
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0f8l-1950000000-5a500f7f17d084c29014
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  54.0418 2 41
  56.0592 5.6 115
  65.0462 1.5 31
  67.0474 5.1 105
  68.056 10.1 208
  69.0017 6.5 134
  70.0707 4.5 93
  74.0198 0.7 14
  75.0107 1.4 28
  75.0291 1.1 22
  77.0461 1.9 39
  80.0552 3.8 78
  81.0615 0.8 16
  82.0697 24.1 498
  83.0349 0.8 16
  83.0757 0.5 10
  84.0851 6.6 136
  86.0185 0.5 10
  87.0246 0.6 12
  88.0333 0.8 16
  93.0155 0.6 12
  96.0835 1.7 35
  98.0164 1.7 35
  99.0104 1.7 35
  99.0243 2.6 53
  100.0244 1 20
  101.0394 0.6 12
  105.0156 0.6 12
  106.0204 0.9 18
  107.0297 0.8 16
  110.0178 0.7 14
  111.0245 1 20
  112.0237 0.6 12
  113.0416 2.7 55
  114.0334 1.4 28
  114.048 0.6 12
  115.0543 0.7 14
  117.0144 1.1 22
  118.0238 0.6 12
  119.0087 0.7 14
  119.0317 0.9 18
  122.0159 1 20
  123.0204 5.1 105
  124.0192 5.1 105
  125.0222 1.6 33
  125.0388 4.3 88
  126.0346 2 41
  126.0485 2.3 47
  127.0546 3.9 80
  128.0537 1.9 39
  129.0528 0.6 12
  131.0308 2.3 47
  132.0374 3.8 78
  133.045 8.8 182
  134.04 0.7 14
  136.0157 0.6 12
  137.0379 2 41
  138.0471 5.7 117
  139.0512 7 144
  140.0499 16.7 345
  141.015 1.1 22
  141.054 0.6 12
  141.0674 0.5 10
  143.0305 5.7 117
  144.028 4.6 95
  145.0317 3.9 80
  146.0415 1.8 37
  147.0181 2.8 57
  148.0178 4.3 88
  149.0189 7.3 150
  149.0395 4 82
  150.0394 9.6 198
  151.0377 3.2 66
  151.0539 10.6 219
  152.031 1 20
  152.0507 21.3 440
  153.0598 8.7 179
  154.0393 0.5 10
  154.0644 2.8 57
  155.0291 2.3 47
  156.0342 3 62
  157.0296 0.9 18
  157.0471 4.3 88
  158.0408 14.9 308
  159.0462 1.2 24
  161.0188 5.1 105
  162.0289 7 144
  163.0386 11.1 229
  164.0501 21.5 444
  165.0569 20.7 428
  166.0206 0.7 14
  166.0646 11.7 241
  167.0197 8.8 182
  167.0675 3.2 66
  168.0255 15.3 316
  168.0765 0.5 10
  169.0422 18.5 382
  170.0418 8.8 182
  171.0476 2.7 55
  172.0188 0.5 10
  172.0369 1.1 22
  173.0206 1.1 22
  174.0113 1.2 24
  174.0277 5.4 111
  175.0361 11.6 239
  176.0373 23.7 490
  177.0546 11.9 246
  178.0609 6.7 138
  179.0373 1.1 22
  179.0622 10.6 219
  180.0262 2.1 43
  180.0691 3 62
  181.0321 12.2 252
  181.0789 0.9 18
  182.0389 28.4 587
  183.0473 13.6 281
  184.0578 9.2 190
  185.0203 1.7 35
  186.0264 5.8 119
  187.0356 13.1 270
  188.0354 21.4 442
  189.0396 25.4 525
  190.0587 10.1 208
  191.0155 0.7 14
  191.058 1.6 33
  191.0734 1.5 31
  192.0288 2.2 45
  192.0695 4.4 91
  193.0283 5.8 119
  193.076 2.9 59
  194.0232 48.3 999
  194.1054 0.5 10
  195.0458 15.6 322
  196.0463 15.3 316
  197.0151 0.7 14
  197.054 3.4 70
  198.0211 0.5 10
  198.055 0.7 14
  199.0347 3.8 78
  200.0317 15.3 316
  201.0388 10.2 210
  202.0483 24.7 510
  203.0212 0.8 16
  203.0586 8.1 167
  204.0175 1.2 24
  204.0769 2.6 53
  205.0276 2.8 57
  205.0735 1.5 31
  205.0852 0.7 14
  206.0391 8.7 179
  206.0836 0.6 12
  207.0341 9.4 194
  208.0426 18.4 380
  209.051 9 186
  210.061 2.6 53
  211.0188 3.7 76
  212.0099 0.6 12
  212.0339 3.4 70
  212.0507 0.9 18
  213.0087 0.7 14
  213.038 18.6 384
  214.0381 19.7 407
  215.0506 13.1 270
  216.0585 5.5 113
  217.0272 1.3 26
  217.0553 0.8 16
  217.0732 0.9 18
  218.0228 9.2 190
  218.0844 0.8 16
  219.0401 4.4 91
  219.0993 1.1 22
  220.0366 13.3 275
  221.0397 3.3 68
  221.0555 2.2 45
  222.0521 5.3 109
  223.0695 3.9 80
  224.0314 3.5 72
  225.0374 4.1 84
  226.0462 16.4 339
  227.0446 6.1 126
  228.0508 5.4 111
  229.0583 6.6 136
  230.024 0.6 12
  230.0652 2.3 47
  231.0283 6.6 136
  232.0408 6.4 132
  233.0498 7.2 148
  234.0549 10.1 208
  235.0603 3 62
  236.0552 2.6 53
  237.0324 1.4 28
  238.0288 20.3 419
  239.0504 3.1 64
  240.0446 1.7 35
  240.0638 0.5 10
  241.0603 3.8 78
  242.0716 1.1 22
  243.0172 0.5 10
  243.0749 3 62
  244.037 6.8 140
  245.0425 2.7 55
  246.0501 4.1 84
  247.0446 1.4 28
  247.0672 1.7 35
  248.0645 1.2 24
  249.0561 1.3 26
  249.0702 1.4 28
  249.0856 0.9 18
  250.0465 0.8 16
  251.041 3.3 68
  252.0429 8.4 173
  253.0581 2.3 47
  254.0652 1.8 37
  255.0598 0.5 10
  255.0747 1.4 28
  256.0204 0.6 12
  257.0375 1.8 37
  258.0402 3.4 70
  259.0545 2.1 43
  261.0605 0.8 16
  262.0238 1.3 26
  264.0443 2.9 59
  265.0424 0.6 12
  265.0608 1.1 22
  266.0574 0.5 10
  267.0729 1.1 22
  268.0889 0.6 12
  269.0912 1.3 26
  270.0357 2.7 55
  271.0392 1.2 24
  272.0603 1.7 35
  273.0654 1.9 39
  277.0499 0.7 14
  278.0569 0.6 12
  282.0509 0.5 10
  283.0445 1.9 39
  285.0596 1.1 22
  296.0434 0.5 10
  297.0499 0.7 14
  298.0568 0.7 14
//