ACCESSION: MSBNK-BAFG-CSL2311108805
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01q3-1790000000-23599fa402386fb8c00b
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  54.0414 1.1 20
  54.0503 0.8 14
  56.0588 5.4 99
  65.0455 1.4 25
  67.0479 6.3 115
  68.0558 12.3 225
  69.001 6 110
  70.0701 5.2 95
  75.0089 0.8 14
  77.0449 1 18
  80.0542 5.3 97
  81.0623 0.6 11
  82.0699 32.8 602
  83.0775 1.4 25
  84.0851 8.8 161
  96.0833 2.5 45
  99.0064 0.8 14
  99.0274 1.1 20
  113.0418 1.3 23
  115.0531 0.8 14
  123.0226 1 18
  124.0191 1.7 31
  125.0209 0.8 14
  125.0396 2.4 44
  126.0331 1.1 20
  126.0481 1.3 23
  127.0529 2.2 40
  128.053 1 18
  129.0588 0.7 12
  131.0309 1.1 20
  132.038 2.9 53
  133.0466 7.5 137
  138.0291 1.2 22
  138.0452 3.3 60
  139.0482 4 73
  140.0503 16 293
  141.0163 1.2 22
  141.0583 0.9 16
  143.0113 1.4 25
  143.0288 3.5 64
  144.0244 2.9 53
  145.0344 3.8 69
  146.0399 1.1 20
  147.0184 0.9 16
  148.0188 2.2 40
  149.0195 4.2 77
  149.0375 2 36
  150.0326 6.1 112
  151.055 11.2 205
  152.0287 0.7 12
  152.0509 16 293
  153.0583 9 165
  154.0664 2.8 51
  155.0325 1 18
  156.0366 2.2 40
  157.0452 3.1 56
  158.0409 10.6 194
  159.0486 1.7 31
  161.0203 2.8 51
  162.0283 3.6 66
  163.0374 10.4 190
  164.0494 14.7 269
  165.0582 22.4 411
  166.0649 11.5 211
  167.0153 3.8 69
  167.03 3.3 60
  167.0662 3.4 62
  168.0263 8 146
  169.0438 17.3 317
  170.0431 9.5 174
  171.0438 5.9 108
  172.0228 0.8 14
  172.0575 0.7 12
  173.0209 0.7 12
  174.0247 3.1 56
  174.0437 0.6 11
  175.0358 5.7 104
  176.0389 21.9 402
  177.0551 14 257
  178.0646 8.8 161
  179.0611 12 220
  180.0253 0.8 14
  180.0465 0.7 12
  180.0688 3.9 71
  181.0286 9.1 167
  181.0752 1.9 34
  182.0393 24.6 451
  182.0781 0.6 11
  183.0482 16.9 310
  184.0553 11.1 203
  185.0164 1.1 20
  185.0718 1.1 20
  186.0275 4.2 77
  186.0603 0.6 11
  187.0344 14 257
  188.0338 15.9 291
  189.0403 32.4 594
  190.0551 12.7 233
  191.0353 0.5 9
  191.0646 5 91
  192.0259 2.1 38
  192.0666 5.5 101
  193.0291 5 91
  193.0767 2.8 51
  194.0237 54.4 999
  194.0886 0.8 14
  195.0471 13.1 240
  195.0924 0.8 14
  196.0466 20.8 381
  197.0541 5.6 102
  198.0239 0.6 11
  198.0639 1.2 22
  199.038 4 73
  200.0302 9.6 176
  200.0504 1 18
  201.0393 12.9 236
  202.0484 33.4 613
  203.0628 9 165
  204.0566 0.6 11
  204.0783 5 91
  205.0259 1.9 34
  205.0768 3.6 66
  206.0385 8.5 156
  206.0845 1.4 25
  207.0382 9.7 178
  208.0423 22.4 411
  209.0501 15.5 284
  210.0572 5.5 101
  211.0215 3.4 62
  211.055 0.8 14
  212.0319 5.5 101
  213.0384 17.6 323
  214.037 35.4 650
  215.0525 21.2 389
  216.0635 10.8 198
  217.0279 1.8 33
  217.0606 1.7 31
  217.08 0.7 12
  218.0248 9.3 170
  218.0835 0.7 12
  219.0188 0.6 11
  219.041 6.1 112
  219.0941 1.6 29
  220.0383 19.9 365
  220.1021 0.8 14
  221.0394 7.3 134
  222.0554 8.4 154
  223.0673 9.8 179
  224.0303 3 55
  224.0697 0.7 12
  225.0305 5.3 97
  226.047 24.2 444
  227.0466 8.1 148
  228.0512 13.6 249
  229.0585 12.8 235
  230.0229 0.9 16
  230.0679 5 91
  231.0273 6.5 119
  231.0959 0.6 11
  232.0382 9.5 174
  233.0472 13.2 242
  234.0535 20.3 372
  235.057 7.5 137
  236.0281 1 18
  236.0591 6.4 117
  237.0387 2.6 47
  238.0294 34.8 639
  239.0475 7.1 130
  240.0515 5.2 95
  241.0593 6.1 112
  242.0697 2.6 47
  243.0166 0.9 16
  243.0739 11.2 205
  244.0378 12.6 231
  245.041 5.3 97
  246.0529 15.2 279
  247.0563 7.2 132
  248.0644 3.5 64
  249.0688 10.5 192
  250.0474 0.9 16
  250.0759 1.5 27
  251.0393 5.9 108
  252.0464 17.9 328
  253.0607 5 91
  254.0653 4.4 80
  255.0717 5.3 97
  256.0447 1.1 20
  256.0776 0.7 12
  257.043 2.3 42
  258.0339 9.7 178
  259.0535 4.2 77
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  261.0757 0.6 11
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  263.0781 1.6 29
  264.0435 10.1 185
  265.0441 2.3 42
  265.0616 1.1 20
  266.0595 1.1 20
  267.0704 2.5 45
  269.0828 1.1 20
  269.0966 1.5 27
  270.0331 6.1 112
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  271.1122 0.6 11
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  279.0608 2.4 44
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  288.0463 1.7 31
  290.0488 0.6 11
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  297.0469 2.5 45
  298.0489 1.6 29
  299.0745 0.9 16
  304.0535 0.6 11
  305.0603 1 18
  311.0715 0.9 16
  317.057 0.7 12
  322.0505 1.1 20
  323.0643 1.9 34
//