ACCESSION: MSBNK-BAFG-CSL2311108808
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00dj-3900000000-8b18ca6422590f567ea6
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  42.0485 0.8 38
  51.019 0.5 24
  51.0338 1.9 92
  54.0423 1.4 67
  56.0584 5 242
  57.0201 2.3 111
  65.0458 1.3 63
  67.0469 4.6 223
  68.0557 3.4 164
  69.0014 8.5 412
  70.0702 1.3 63
  73.0109 0.9 43
  74.0206 9.7 470
  75.0105 4.2 203
  75.0282 8.8 426
  76.0215 0.5 24
  76.0354 1.3 63
  77.0443 4.6 223
  78.0488 0.6 29
  80.0542 2 96
  81.0168 4.7 227
  81.0607 0.4 19
  82.0103 0.6 29
  82.0695 5.6 271
  83.0325 1.9 92
  84.0026 0.8 38
  84.0837 3.2 155
  85.0118 4.8 232
  86.0192 7.1 344
  87.0263 9.3 451
  88.0262 6.4 310
  89.0417 2.2 106
  92.0092 1.2 58
  92.9973 1.4 67
  93.0167 2.4 116
  94.0256 1.5 72
  95.0317 0.5 24
  96.0818 0.6 29
  97.0107 2.6 126
  98.0171 17 824
  99.0243 18.3 887
  100.0015 0.6 29
  100.02 5.6 271
  101.0217 1.2 58
  101.0355 0.5 24
  101.0444 0.9 43
  102.0453 1.3 63
  102.9991 0.7 33
  104.0092 1.1 53
  105.0153 4.7 227
  106.0204 3.5 169
  107.03 3.9 189
  108.0248 0.8 38
  109.0093 2.2 106
  110.0165 7 339
  111.0238 9.2 446
  112.0182 5.5 266
  113.0388 9.2 446
  114.0334 3.7 179
  114.0505 0.6 29
  115.0524 1.2 58
  116.0065 1.6 77
  116.9951 0.6 29
  117.0151 4.2 203
  118.0103 0.8 38
  118.0237 1.2 58
  119.016 0.5 24
  119.0266 0.4 19
  120.0009 0.9 43
  121.0085 2.2 106
  122.0162 11.5 557
  123.0146 20.6 999
  124.0004 0.7 33
  124.0186 11.3 547
  125.0176 1.2 58
  125.0388 7.4 358
  126.0167 0.6 29
  126.0324 2.2 106
  126.0455 4.4 213
  127.0478 2.5 121
  129.0137 1.7 82
  129.0459 0.5 24
  130.0136 1.1 53
  131.0291 8.1 392
  132.0239 2.2 106
  132.0361 2.1 101
  133.0437 2.2 106
  134.014 1.9 92
  135.0087 1.6 77
  135.0234 1.6 77
  136.0193 2.5 121
  137.0384 10.1 489
  138.0373 7.8 378
  139.0512 5.2 252
  140.0495 4.8 232
  141.0133 3.8 184
  142.0171 2.6 126
  143.0114 0.5 24
  143.0292 2.1 101
  144.0334 2.3 111
  145.0338 0.9 43
  146.0146 4 193
  146.0468 0.5 24
  147.0117 11.8 572
  148.0195 8.5 412
  149.0214 6.2 300
  149.0375 3 145
  150.0453 10.4 504
  151.0394 8.6 417
  152.0486 5.4 261
  153.0571 1.1 53
  154.0155 0.9 43
  155.0306 5.8 281
  156.0272 3.1 150
  157.0416 2.3 111
  158.0404 4.9 237
  159.0112 0.6 29
  160.0115 1 48
  161.0226 2.6 126
  161.0406 1 48
  162.0283 7.4 358
  163.0518 4.6 223
  164.0494 19.1 926
  165.0141 0.4 19
  165.0529 1.3 63
  166.0201 1.3 63
  166.0596 0.9 43
  167.031 4.7 227
  168.0367 7.4 358
  169.0374 2.8 135
  170.0403 0.8 38
  170.0582 0.4 19
  171.0115 1.3 63
  171.0472 0.4 19
  172.023 0.8 38
  173.0194 2.6 126
  174.0232 2.3 111
  174.0405 1.3 63
  175.0385 6.4 310
  176.0378 3.6 174
  176.0629 0.7 33
  177.0503 1.2 58
  178.0672 0.5 24
  179.0294 1.7 82
  179.06 1.2 58
  180.0263 4.2 203
  181.0472 3.4 164
  182.0402 7.8 378
  183.047 1.4 67
  184.0577 0.5 24
  185.0151 1.6 77
  185.0361 0.7 33
  186.0274 9.1 441
  187.0184 0.4 19
  187.0306 1.9 92
  188.0475 5 242
  189.0395 0.5 24
  189.0523 1.1 53
  190.0657 1.4 67
  191.0158 0.5 24
  191.0565 0.6 29
  192.0278 1.2 58
  193.0313 2.8 135
  194.03 0.9 43
  194.0488 0.7 33
  195.0507 1.1 53
  197.0178 0.8 38
  198.0204 1.6 77
  199.0373 2.1 101
  200.03 3.6 174
  201.0574 0.8 38
  202.0417 0.6 29
  202.0568 0.5 24
  203.0644 0.8 38
  204.024 1.6 77
  205.0393 1.1 53
  206.0394 2.4 116
  207.0307 0.5 24
  207.0401 0.7 33
  208.0544 0.7 33
  211.0247 0.9 43
  212.0306 0.8 38
  212.0488 0.5 24
  213.0352 1.7 82
  215.0239 0.5 24
  217.0305 0.5 24
  218.0241 0.8 38
  219.0516 1 48
  223.0279 0.4 19
  224.0301 1 48
  225.0416 0.5 24
  227.0392 0.5 24
  229.0242 0.4 19
  230.0361 0.5 24
  242.0202 0.4 19
//