ACCESSION: MSBNK-BAFG-CSL2311108803
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0h2b-2900000000-aa06bc9fb5107cd3a5c1
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  42.0452 0.7 30
  51.0136 0.6 26
  51.0325 2.1 91
  54.0438 1.9 82
  56.0588 5.5 239
  57.0212 1.4 61
  65.0476 1.5 65
  67.0478 6.1 266
  68.0556 4.9 213
  69.0005 7.7 335
  70.07 2.5 109
  73.0111 0.6 26
  74.0202 5.9 257
  75.0104 3.9 170
  75.0275 7.4 322
  76.0207 0.5 21
  76.033 1.1 47
  77.0439 4.2 183
  80.0538 2.2 95
  80.068 0.4 17
  81.0178 4.2 183
  82.0148 0.6 26
  82.0686 6.4 279
  83.0342 2.1 91
  84.0844 2.9 126
  85.0097 3.2 139
  86.0178 4.4 191
  87.0262 5.4 235
  88.0141 1.1 47
  88.0262 5.2 226
  89.0411 1.8 78
  92.0094 0.6 26
  92.9977 0.9 39
  93.017 2.7 117
  94.0244 0.8 34
  96.0835 0.6 26
  97.0091 1.5 65
  98.0175 10.3 449
  99.0248 15.6 680
  100.0187 5.1 222
  101.0234 1 43
  101.0404 1.9 82
  102.0413 1.3 56
  103.0016 0.5 21
  104.008 0.7 30
  105.0143 3.3 143
  106.0234 3.6 157
  107.0288 3.3 143
  108.025 0.5 21
  109.0078 1.4 61
  110.0169 3.2 139
  111.0105 1.6 69
  111.0236 6.7 292
  112.019 3.3 143
  113.0397 8.5 370
  114.0361 3.4 148
  115.0558 1.1 47
  116.0083 1 43
  117.0147 3 130
  118.0207 1.6 69
  119.0144 0.6 26
  119.0288 0.6 26
  120.0007 1.2 52
  120.0374 0.6 26
  121.0056 1.6 69
  122.0149 7.9 344
  123.0172 18.2 793
  124.0193 12.9 562
  125.0196 2.6 113
  125.0383 7.5 327
  126.0153 0.5 21
  126.0456 8.4 366
  127.0504 3.3 143
  129.0127 1 43
  129.0488 0.7 30
  130.0122 1.4 61
  131.0296 9.1 396
  132.032 4.1 178
  133.0459 2.8 122
  134.0129 0.9 39
  135.0087 1.2 52
  135.022 1.2 52
  136.0149 1.8 78
  136.0333 0.6 26
  137.0126 0.6 26
  137.0384 9 392
  138.0413 9.1 396
  139.0512 8.3 362
  140.0499 6.6 287
  141.0144 3.9 170
  142.0176 2.8 122
  143.0143 1.6 69
  143.03 2.9 126
  144.0298 2.8 122
  145.0123 0.4 17
  145.0318 1.4 61
  146.0168 3.2 139
  146.0448 0.6 26
  147.0113 10.7 466
  148.0172 9.1 396
  149.021 6.8 296
  149.0393 4 174
  150.0421 11.4 497
  151.0443 9.7 423
  152.049 9.5 414
  153.0591 2.4 104
  154.0649 1 43
  155.0291 6.3 274
  156.0286 4.2 183
  157.0441 3.8 165
  158.0388 8.4 366
  159.0022 0.4 17
  160.0116 0.6 26
  161.021 2.9 126
  161.0402 0.7 30
  162.0287 9.3 405
  163.0459 5.4 235
  164.0505 22.9 999
  165.0563 2.6 113
  166.0186 1.3 56
  166.0717 1.6 69
  167.0093 2.9 126
  167.0275 4.9 213
  168.035 10.9 475
  169.0314 4.4 191
  170.0405 2.7 117
  171.0147 1 43
  171.0443 0.8 34
  172.021 1.7 74
  173.0218 2.5 109
  174.0184 2.3 100
  174.0402 1.8 78
  175.0371 8.4 366
  176.03 7.5 327
  176.0605 1.2 52
  177.0525 3.3 143
  178.0488 0.4 17
  178.0644 0.6 26
  179.0294 1.8 78
  179.059 1.5 65
  180.0248 4.8 209
  181.0403 4.8 209
  182.0405 11.2 488
  183.0334 0.8 34
  183.0516 0.4 17
  184.0603 0.9 39
  185.021 1.8 78
  186.0286 9.6 418
  187.0275 4.7 205
  188.046 7.1 309
  189.0423 3.7 161
  190.064 1.5 65
  191.0121 0.5 21
  191.0363 0.5 21
  191.0628 0.9 39
  192.0345 1.5 65
  193.0306 4.5 196
  194.027 3.4 148
  194.0491 0.6 26
  195.0457 2 87
  196.0583 0.9 39
  197.0172 0.5 21
  198.0195 1.3 56
  199.0341 2.3 100
  200.0315 6.4 279
  201.0513 1.4 61
  202.049 1.3 56
  203.0632 1.5 65
  204.018 2.5 109
  204.0732 0.5 21
  205.0343 1.6 69
  205.0808 0.4 17
  206.0359 3.9 170
  207.0337 2.4 104
  208.0564 1.3 56
  209.0502 0.7 30
  210.0257 1.1 47
  211.0199 1.8 78
  212.0282 1.1 47
  213.0415 3 130
  214.0451 0.7 30
  215.0413 0.4 17
  216.075 0.4 17
  217.0255 1.7 74
  218.02 1.1 47
  220.0445 1 43
  224.0331 1.3 56
  225.0426 1.2 52
  226.0504 1 43
  229.012 0.8 34
  230.0412 0.5 21
  231.0233 0.6 26
  231.0392 0.5 21
  232.0526 1.1 47
  234.0482 0.6 26
  236.0216 0.9 39
  242.0266 0.5 21
  244.0383 0.5 21
  245.0408 0.5 21
//