ACCESSION: MSBNK-BAFG-CSL2311108802
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gwr-0390000000-7470312b6f9830ae8f04
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
  44.0635 0.7 12
  54.0418 1.3 23
  56.0588 4.3 79
  65.0433 0.8 14
  67.0487 4.9 90
  68.056 14.5 266
  69.0001 4.3 79
  70.0709 5.7 104
  80.0541 5 91
  81.0599 0.7 12
  82.0695 39.3 723
  83.0777 2.7 49
  84.0845 12.4 228
  96.0824 2.2 40
  99.0251 0.6 11
  123.0233 0.9 16
  124.0187 0.7 12
  125.0397 0.6 11
  127.0526 1 18
  128.0593 0.9 16
  131.0306 0.7 12
  132.0377 1.5 27
  133.0438 5 91
  138.0435 1.5 27
  139.0509 1.8 33
  140.0499 11 202
  141.0592 0.7 12
  143.0308 1.8 33
  144.0274 1.1 20
  145.0343 2.3 42
  146.0401 0.7 12
  148.0111 0.7 12
  149.021 1.5 27
  149.0395 0.9 16
  150.0417 2.4 44
  151.0536 4.8 88
  152.0497 12.2 224
  153.0573 6.4 117
  154.0656 2.3 42
  156.0381 0.8 14
  157.0431 1.6 29
  158.0412 5.4 99
  159.0491 1.7 31
  161.0201 0.9 16
  162.0285 1.6 29
  163.0375 6.3 115
  164.0315 2.1 38
  164.0495 5.3 97
  165.0575 15.6 287
  166.0648 11 202
  167.0096 1 18
  167.0275 1.2 22
  167.0603 2.1 38
  167.0742 1.6 29
  168.0249 4.1 75
  168.0807 1 18
  169.039 11.7 215
  170.0421 4.4 80
  171.0419 3.3 60
  172.0542 1.2 22
  174.02 1.5 27
  174.0347 0.6 11
  175.0334 3.7 68
  175.0538 0.9 16
  176.0363 15.3 281
  177.0544 10.2 187
  178.0641 8.8 161
  179.0617 10.3 189
  180.0672 3.9 71
  181.0279 2.2 40
  181.0473 1.6 29
  181.0767 2.9 53
  182.0381 17.6 323
  183.0453 16.9 310
  184.0563 8.7 160
  185.018 0.8 14
  186.0274 1.2 22
  187.0361 8.5 156
  188.0321 11.5 211
  189.0385 28.6 526
  190.0534 13.9 255
  191.0545 2.1 38
  191.0697 3.4 62
  192.0257 1.3 23
  192.069 4.7 86
  193.0294 2.4 44
  193.0769 4.1 75
  194.0235 37.3 686
  194.0837 1.8 33
  195.0472 11.2 206
  195.0897 1.2 22
  196.0438 20.6 378
  197.0563 6.3 115
  198.0559 1.2 22
  199.0349 1.6 29
  200.0321 6.5 119
  201.0393 11.7 215
  202.0464 40 735
  203.0572 10.8 198
  204.076 7.6 139
  205.0232 2.4 44
  205.0668 0.8 14
  205.0809 3.3 60
  206.0366 5 91
  206.0855 2 36
  207.0321 5.9 108
  207.0529 2.2 40
  207.0965 0.8 14
  208.0422 24.7 454
  209.0504 16.8 309
  210.0579 8.1 149
  211.0215 1.7 31
  211.0669 1 18
  212.03 5.3 97
  213.0348 15.9 292
  214.0313 54.3 999
  215.0526 33.1 608
  216.0604 15.5 285
  217.0567 4.4 80
  218.0211 6.3 115
  218.0834 1.8 33
  219.0395 7.2 132
  219.0905 2.4 44
  220.0376 22.8 419
  220.1047 1 18
  221.0391 11.3 207
  221.1064 1 18
  222.0532 11.6 213
  223.0661 14.5 266
  224.0216 1.5 27
  224.0746 2.1 38
  225.0362 3 55
  226.0455 27.1 498
  227.0449 11 202
  228.0503 16.5 303
  229.0582 16 294
  230.0343 0.7 12
  230.0662 12.6 231
  231.0283 5.3 97
  231.0725 0.9 16
  231.0917 1.8 33
  232.0364 9.9 182
  233.0466 10.9 200
  234.0527 30.4 559
  235.0511 9.6 176
  236.0585 13 239
  237.0347 2.9 53
  237.0846 0.6 11
  238.0274 50.3 925
  239.0452 8.5 156
  240.0465 9 165
  241.0555 8.9 163
  242.0674 3.7 68
  243.0249 1 18
  243.0734 25.8 474
  244.0307 14.5 266
  244.0824 1.2 22
  245.0374 6.4 117
  246.05 32.9 605
  247.0553 14.1 259
  248.0607 6.8 125
  249.0651 19 349
  250.0339 1.4 25
  250.0702 3.7 68
  251.0395 7.4 136
  251.0931 1.6 29
  252.0429 29.3 539
  253.056 12.5 229
  254.0685 6.7 123
  255.072 7.6 139
  256.0343 1.4 25
  256.0805 2 36
  257.047 1.9 34
  258.0349 23.5 432
  258.0657 0.6 11
  259.0459 11.1 204
  260.0617 5.6 103
  261.0637 2.8 51
  262.0281 2 36
  262.0729 1.8 33
  263.0799 5.1 93
  264.0423 24 441
  264.0884 0.7 12
  265.0477 9.7 178
  266.0573 5.2 95
  267.0624 3 55
  268.0778 0.8 14
  269.0757 1.7 31
  269.0926 5.1 93
  270.033 12.9 237
  270.0965 2.2 40
  271.0381 5 91
  271.1023 11 202
  272.0547 9.9 182
  273.0623 11.5 211
  274.0731 2 36
  275.0329 0.8 14
  275.0772 1.9 34
  276.0411 4.6 84
  277.0399 2.7 49
  277.0623 0.8 14
  278.0417 12.4 228
  279.0415 1.4 25
  279.0623 5.2 95
  280.0661 1.1 20
  281.0952 1 18
  282.0308 1.4 25
  283.0404 12 220
  284.0474 7.2 132
  285.0503 11.6 213
  286.0726 1.9 34
  287.0824 0.6 11
  288.0474 1 18
  289.0568 0.6 11
  289.0899 0.6 11
  291.0523 2 36
  292.0732 0.6 11
  293.0686 2.6 47
  296.0484 8.2 150
  297.046 3.3 60
  298.0524 7.5 137
  299.05 0.9 16
  299.0765 1.4 25
  302.0477 1.3 23
  304.0517 1.6 29
  305.0568 2 36
  308.0502 1 18
  311.0592 0.9 16
  317.0503 2.3 42
  319.0898 0.8 14
  323.0591 3.7 68
  325.0733 0.6 11
  339.082 0.8 14
//