MassBank Record: MSBNK-BAFG-CSL2311108800
ACCESSION: MSBNK-BAFG-CSL2311108800
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0gx3-1910000000-73a67f3ec5679a279002
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
42.0475 0.9 27
51.0291 0.6 18
54.044 2 60
56.058 5.4 162
57.0239 0.4 12
65.0443 1.6 48
67.0479 7.3 220
68.0558 8.7 262
69.0003 8.1 244
70.0704 3.7 111
74.0208 3.8 114
75.0125 3.2 96
75.0272 4.5 135
76.0368 0.7 21
77.0432 3.9 117
78.0528 0.4 12
80.0533 4.4 132
81.0184 1.6 48
81.0642 0.5 15
82.07 15.1 455
83.0328 1.8 54
84.0844 5.9 178
85.0117 1.2 36
86.0196 1.8 54
87.0267 2.6 78
88.0186 0.8 24
88.0334 2.2 66
89.0423 1.3 39
92.0083 0.8 24
92.9973 0.5 15
93.0161 1.5 45
94.0238 0.8 24
95.0139 0.8 24
95.0336 0.8 24
96.0846 1.4 42
97.0118 0.8 24
98.0172 5.3 159
99.0092 3.1 93
99.0251 8.9 268
100.0213 2.9 87
101.0208 0.9 27
101.0396 1.6 48
102.0494 0.8 24
105.013 1.3 39
106.0205 2.4 72
107.0302 2.5 75
108.0263 0.6 18
110.019 1.7 51
111.023 5.3 159
112.0193 2.7 81
112.0342 0.5 15
113.0401 6.6 199
114.0348 4.2 126
115.0559 1.2 36
116.9939 0.6 18
117.0139 2.6 78
118.0226 1.6 48
119.0101 1 30
119.029 1.1 33
120.0351 0.5 15
121.0099 0.8 24
122.0164 4.1 123
123.02 12.3 371
124.0188 13.6 410
125.0194 2.1 63
125.0396 9.9 298
126.013 0.6 18
126.0443 9.2 277
127.0528 4.5 135
128.0512 1.5 45
129.0129 0.9 27
129.0574 0.4 12
130.0102 1 30
131.0285 8.3 250
132.0364 6.7 202
133.046 7.7 232
134.0429 0.9 27
135.0069 1.3 39
135.0269 0.8 24
136.0183 1.9 57
137.0399 7.1 214
138.0446 13.5 407
139.0505 11.3 341
140.0501 16.9 510
141.016 3.5 105
141.0574 0.5 15
142.018 2.9 87
143.0108 2.9 87
143.0293 6.5 196
144.027 6.1 184
145.0322 3.4 102
146.0153 1.4 42
146.0408 1.6 48
147.0179 7.1 214
148.019 12.6 380
149.0223 8.3 250
149.0387 6.4 193
150.0166 0.8 24
150.0425 12.3 371
151.0447 17.8 537
152.0508 21.9 660
153.0584 6.1 184
154.0415 0.7 21
154.0664 1.9 57
155.0294 5.4 162
156.0303 5.4 162
157.0465 5.1 153
158.0415 16.9 510
159.0516 0.5 15
160.0122 0.5 15
161.0199 7.3 220
161.0386 0.8 24
162.0277 13.5 407
163.0431 11.4 344
164.0499 33.1 999
165.0084 0.4 12
165.0589 11.5 347
166.0125 0.5 15
166.0222 0.6 18
166.065 4.6 138
167.0101 5 150
167.0282 8.7 262
167.0568 0.5 15
167.0719 1.2 36
168.0319 19.1 576
169.0381 14.7 443
170.0179 0.4 12
170.0424 7.2 217
171.0076 0.4 12
171.0463 1.8 54
172.0242 1.7 51
173.0214 2.7 81
174.0246 10.9 328
175.0382 11.1 335
175.0609 0.7 21
176.0364 19.4 585
177.0561 8.1 244
178.0427 0.6 18
178.0584 2.4 72
179.0318 2 60
179.0624 5.6 169
180.0229 3.1 93
180.039 1 30
180.061 0.8 24
180.0763 0.8 24
181.0387 10.6 319
182.0401 26.4 796
183.0452 5.7 172
184.0548 3.2 96
185.0211 1.8 54
185.0385 0.5 15
185.062 0.6 18
186.0286 12.2 368
187.0344 12.7 383
188.0386 11 331
189.0377 13 392
190.0618 5.3 159
191.0115 0.8 24
191.0663 2 60
192.0153 0.5 15
192.0289 1.4 42
192.0688 2.4 72
193.0298 9.2 277
193.0781 0.7 21
194.0217 19.7 594
195.0476 7.9 238
196.0421 3.7 111
196.0602 1.9 57
197.0215 0.7 21
197.0554 1.2 36
198.0203 1.6 48
198.0393 0.6 18
199.0364 5.7 172
200.031 14.5 437
201.0254 0.4 12
201.0462 5 150
202.0496 9.4 283
203.0632 3.6 108
204.0169 1.8 54
204.0794 1.4 42
205.0327 3.4 102
205.0766 1.2 36
206.0381 8 241
207.034 7.4 223
208.047 6.5 196
209.0547 2.7 81
210.0605 1.3 39
211.0244 2.5 75
212.0165 0.8 24
212.0339 2.8 84
213.0377 12.7 383
214.0467 3.8 114
215.0242 0.5 15
215.0513 3 90
216.0385 0.5 15
217.0159 0.4 12
217.031 1.2 36
217.0722 0.7 21
218.0228 6.4 193
219.0435 1.8 54
219.0895 0.4 12
220.0391 3.1 93
221.0503 1.9 57
222.0463 1.2 36
223.0366 0.5 15
224.0319 3.7 111
225.0305 1 30
225.0537 0.6 18
226.0453 5.4 162
227.0326 0.4 12
227.0475 1.5 45
228.0574 1.7 51
229.0477 0.5 15
229.0684 1.3 39
231.0302 2.8 84
232.0401 2.1 63
232.0619 0.5 15
233.0465 1.6 48
234.0581 1.6 48
235.0095 0.5 15
235.043 0.5 15
235.0592 0.4 12
237.0409 2 60
238.0266 2.9 87
239.0509 0.5 15
240.0405 0.7 21
241.06 1.5 45
242.0249 0.6 18
243.0347 0.7 21
244.0386 1.5 45
245.0452 0.9 27
246.0527 0.7 21
247.0574 1 30
250.0351 1 30
250.0527 0.6 18
251.0464 1.1 33
252.0553 1.7 51
253.0524 0.5 15
254.0605 0.8 24
258.0306 0.4 12
260.0686 0.6 18
262.034 0.4 12
271.0364 0.6 18
273.0648 0.6 18
275.0321 0.4 12
//
