ACCESSION: MSBNK-BAFG-CSL2311108807
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0h9s-1910000000-13cc6d91cfe793ff74fd
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  42.0439 0.5 18
  44.0662 0.4 14
  51.0158 0.4 14
  51.0326 0.9 32
  54.0422 2.3 83
  56.0588 5.8 209
  57.021 1 36
  65.046 1.7 61
  67.048 5.9 213
  68.0561 6 217
  69.0008 8.4 304
  70.0704 3 108
  73.0141 0.9 32
  74.0216 4.8 173
  75.0061 1.4 50
  75.027 7.2 260
  76.0351 0.7 25
  77.0439 4.4 159
  80.0526 3.7 133
  81.018 2.7 97
  81.0587 0.6 21
  82.0142 0.8 28
  82.0686 11 398
  83.0323 1.5 54
  83.0401 0.6 21
  84.0041 0.9 32
  84.0842 5.5 199
  85.0119 2.1 76
  86.0182 3.9 141
  87.026 5.4 195
  88.0178 1.7 61
  88.032 2.7 97
  89.0427 2 72
  92.0103 1.1 39
  92.9972 0.7 25
  93.016 2.3 83
  94.0242 0.9 32
  95.0305 0.6 21
  96.0828 1 36
  97.0105 0.9 32
  98.0171 7.8 282
  99.024 15.9 575
  100.0213 3.9 141
  101.0229 1.2 43
  101.0393 1.9 68
  102.0371 0.7 25
  102.0489 0.6 21
  104.0105 1.1 39
  105.0148 3.8 137
  106.0227 3.4 123
  107.0313 3 108
  108.0251 0.8 28
  109.0097 0.8 28
  110.0169 2.9 104
  111.0078 1.5 54
  111.0234 5.6 202
  112.0171 3.8 137
  112.0301 0.8 28
  113.0397 8.8 318
  114.0353 5.7 206
  115.0557 1 36
  116.0058 0.4 14
  117.0143 3.4 123
  118.0193 2 72
  119.0114 0.7 25
  119.027 0.4 14
  121.0083 1.3 47
  122.0169 5.3 191
  123.0213 14.5 524
  124.0191 16.8 608
  125.0214 2.8 101
  125.0393 9.7 351
  126.0108 0.4 14
  126.0427 9.1 329
  127.0438 6.8 246
  128.0508 1 36
  129.0155 0.9 32
  130.0118 0.7 25
  130.0238 0.5 18
  131.029 8.6 311
  132.0324 6.5 235
  133.0469 5.4 195
  134.0154 0.9 32
  134.041 0.6 21
  134.9985 0.7 25
  135.0125 0.6 21
  135.0256 0.7 25
  136.0201 2.3 83
  137.0397 8.2 296
  138.0436 12.6 456
  139.0516 10.2 369
  140.05 12.2 441
  141.0144 4.4 159
  142.016 2.8 101
  143.0129 2.5 90
  143.0293 4.8 173
  144.0059 0.6 21
  144.0267 4.3 155
  145.0327 2.4 86
  146.0151 2 72
  146.04 1.3 47
  147.0133 9.1 329
  148.0187 10.6 383
  149.0284 14.1 510
  150.0417 14.6 528
  151.0457 13.2 477
  152.0506 15.7 568
  153.0569 3.9 141
  154.0076 0.4 14
  154.025 0.6 21
  154.065 1.2 43
  155.0294 6.5 235
  156.0284 5.3 191
  157.0429 6.1 220
  158.0404 10.8 390
  160.0116 1 36
  161.0208 7.4 267
  162.0304 10.8 390
  163.0192 1.2 43
  163.0465 7.9 285
  164.0507 27.6 999
  165.0059 0.7 25
  165.0564 6.3 228
  166.026 0.7 25
  166.064 3 108
  167.0113 4.2 152
  167.028 6.6 238
  167.0766 0.4 14
  168.0338 15.4 557
  169.0338 9.9 358
  170.0398 4.4 159
  171.0123 1.3 47
  171.0464 1.1 39
  172.0209 2 72
  173.0215 3.4 123
  173.0402 0.6 21
  174.0239 7 253
  175.0369 9.9 358
  176.0317 11.3 409
  177.0518 5 180
  178.0595 2.7 97
  179.031 1.9 68
  179.0594 3.1 112
  180.0226 5.5 199
  180.0805 0.5 18
  181.0374 6.9 249
  182.0388 18.4 666
  183.0429 2 72
  184.0555 1.4 50
  185.0169 2.1 76
  186.0282 13.3 481
  187.0297 8.1 293
  188.0408 11.1 401
  189.0452 6.2 224
  190.062 2.7 97
  191.0129 0.8 28
  191.0607 0.7 25
  192.0055 0.5 18
  192.018 1.4 50
  192.0325 0.7 25
  192.0684 1 36
  193.0312 6.2 224
  193.0769 0.6 21
  194.0206 7.7 278
  194.0392 3.8 137
  195.0476 4.1 148
  196.0485 2.7 97
  197.0218 0.9 32
  198.0272 2.2 79
  199.0342 4.1 148
  200.0307 10.6 383
  201.0257 0.6 21
  201.0525 2.8 101
  202.0496 3.5 126
  202.0704 0.8 28
  203.066 1.8 65
  204.0201 2.7 97
  204.072 0.5 18
  205.0171 0.6 21
  205.032 1.8 65
  205.0735 0.7 25
  206.0376 6.8 246
  207.0376 4.4 159
  208.0372 0.6 21
  208.0561 1.7 61
  209.055 1.6 57
  210.0644 0.7 25
  211.0216 2.2 79
  212.0142 0.6 21
  212.0345 1.7 61
  213.038 6.5 235
  214.0455 1.9 68
  215.0287 0.6 21
  215.0466 0.6 21
  215.0669 0.6 21
  216.0234 0.6 21
  216.0685 0.5 18
  217.0282 1.9 68
  218.0236 2.3 83
  218.0857 0.5 18
  219.0471 1.1 39
  220.0363 1.4 50
  220.0519 1 36
  221.0526 1 36
  222.0603 0.5 18
  223.0225 0.5 18
  223.0688 0.5 18
  224.0299 3 108
  225.0422 1.7 61
  226.0463 1.8 65
  227.0445 1.4 50
  228.0509 0.9 32
  229.0105 0.6 21
  230.0387 0.6 21
  231.0325 1.9 68
  232.0487 1.3 47
  233.0558 1.2 43
  234.0527 0.9 32
  236.0129 0.5 18
  237.0319 1.4 50
  238.0261 0.9 32
  239.0429 0.4 14
  243.0196 0.4 14
  244.0397 1.1 39
  247.053 0.4 14
  249.0204 0.5 18
  251.046 0.7 25
  253.06 0.9 32
  254.0694 0.7 25
  258.0595 0.5 18
//