MassBank Record: MSBNK-BAFG-CSL2311108810
ACCESSION: MSBNK-BAFG-CSL2311108810
RECORD_TITLE: Mefloquine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-01po-1930000000-60738a7975fb4270a4ee
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
42.0494 0.8 25
44.0638 0.5 15
51.0137 0.4 12
54.0412 1.1 34
54.0493 0.6 18
56.0583 5.5 173
65.0461 1.2 37
67.0483 6.7 211
68.0556 8.7 275
69.0003 7.8 246
70.0691 2.8 88
74.0219 1.5 47
75.0088 2.8 88
75.0271 2.6 82
76.0341 0.4 12
77.0436 2 63
80.0516 4.5 142
81.017 1.3 41
81.0588 1 31
82.0692 18.4 581
83.0334 1.2 37
84.084 6.2 196
85.0101 0.6 18
86.0207 0.8 25
87.0252 1.8 56
88.0202 0.5 15
88.0323 1.2 37
93.0187 1.2 37
94.024 0.8 25
95.0108 0.4 12
95.0316 0.7 22
96.0826 1.2 37
97.0075 0.5 15
98.017 3 94
99.0089 2.6 82
99.025 6 189
100.0221 1.1 34
101.0226 0.7 22
101.0423 1.1 34
102.0392 0.5 15
102.0498 0.4 12
105.0138 0.8 25
106.0232 1.6 50
107.0297 1.7 53
110.0168 1.1 34
111.023 2.1 66
112.017 1.1 34
112.0312 0.5 15
113.039 5.2 164
114.034 1.9 60
114.0474 1.6 50
115.055 1.6 50
117.0139 1.3 41
118.0236 1.1 34
119.013 1 31
119.029 1 31
121.0069 0.7 22
122.0149 2 63
123.0234 5.9 186
124.0193 8.1 256
125.0212 1.4 44
125.0394 7.2 227
126.0431 6.3 199
127.0517 4.9 154
128.0522 1.6 50
128.0649 0.5 15
129.0151 0.4 12
130.0088 0.6 18
131.0297 5 158
132.0364 5.5 173
133.0454 7.4 233
134.0431 0.6 18
135.0228 0.4 12
136.0212 1.2 37
137.0196 0.6 18
137.0386 3.4 107
138.0458 9.9 312
139.0504 9.9 312
140.0498 18.2 575
141.0133 3.6 113
142.0039 0.5 15
142.0266 0.5 15
143.0302 8 252
144.0253 5.2 164
145.0324 3.8 120
146.0426 1.2 37
147.0169 3.7 116
148.0197 8.5 268
149.0262 12.8 404
150.0188 1 31
150.0401 9.7 306
151.0494 16 505
152.0495 21.2 670
153.0565 7.1 224
154.0426 0.7 22
154.0643 1.9 60
155.029 2.7 85
156.0317 5 158
157.0428 6.1 192
158.0401 16.9 534
159.0466 0.6 18
161.0204 6.3 199
162.0292 10 316
163.0388 11.6 366
164.0497 27 853
165.0203 0.6 18
165.0582 15.8 499
166.0229 0.5 15
166.0438 0.5 15
166.0648 7.3 230
167.0194 13.1 414
167.0616 1 31
167.0757 0.8 25
168.0287 18 569
169.0403 13.4 423
170.0403 7.4 233
170.0665 0.4 12
171.0074 0.5 15
171.0499 2.5 79
172.029 1.8 56
173.0182 2 63
174.0246 7.9 249
175.037 12 379
176.0349 19.4 613
177.0557 9.5 300
178.0359 0.4 12
178.0628 4.8 151
179.0285 0.9 28
179.0614 9 284
180.0228 3.3 104
180.0418 0.5 15
180.0648 1.8 56
181.0323 12.5 395
182.0392 26.7 844
183.0461 7.5 237
184.0561 6.8 214
185.0198 1.6 50
185.0505 0.6 18
185.0624 0.4 12
186.0265 9.9 312
187.0329 13.1 414
188.0368 18.6 588
189.0391 15.4 486
190.0608 8 252
191.0063 1.2 37
191.0323 0.5 15
191.0636 2.8 88
192.015 0.7 22
192.0274 1.3 41
192.0684 3.9 123
193.0272 8.6 271
193.0756 1.7 53
194.0241 31.6 999
195.0468 11.2 354
196.0439 7.2 227
197.0233 0.5 15
197.048 2.3 72
198.0216 1.5 47
198.0442 0.5 15
198.0648 0.4 12
199.0352 5.2 164
199.0638 0.6 18
200.0324 15 474
201.04 8.1 256
202.0474 14.4 455
203.0668 4.7 148
204.0152 1.2 37
204.0741 2.5 79
205.0302 2.3 72
205.0773 2.5 79
206.0376 9.6 303
207.0355 6.9 218
207.0691 0.4 12
208.0345 3.2 101
208.0505 6.1 192
209.0489 5.9 186
210.0148 0.4 12
210.0601 2 63
211.0163 4 126
212.0338 3.1 98
213.0385 14.7 464
214.0421 9.5 300
215.0508 6 189
216.033 0.9 28
216.0533 1.1 34
216.0686 0.5 15
217.0287 1.6 50
217.0729 0.8 25
218.0216 6.8 214
218.087 0.6 18
219.0417 2.7 85
219.089 1.2 37
220.0362 7.7 243
221.0513 3.1 98
222.0579 2.6 82
223.0464 0.4 12
223.0667 1.7 53
224.0293 4 126
225.0421 2.9 91
226.0464 8.8 278
227.0442 4.5 142
228.0488 2.2 69
228.0662 0.6 18
229.0459 0.6 18
229.0652 1.7 53
229.0805 0.6 18
230.032 0.8 25
230.0552 0.5 15
231.0299 3.3 104
232.0413 4.1 129
233.0442 2.9 91
233.06 1.5 47
234.0519 3.6 113
235.0491 0.8 25
235.0658 1.1 34
236.0598 1 31
237.0381 1.7 53
238.0293 8.5 268
239.0439 1.8 56
240.054 1.1 34
241.0591 2.3 72
242.0667 0.7 22
243.0326 0.8 25
243.0779 0.4 12
244.0223 0.4 12
244.04 2.4 75
245.0321 0.4 12
245.0483 1.2 37
246.0546 1.7 53
247.0534 1.1 34
247.0718 0.6 18
248.0714 0.6 18
249.0639 1.5 47
250.0409 1 31
251.0409 1.7 53
252.0386 1.4 44
252.0593 0.6 18
253.0404 0.4 12
253.0604 0.5 15
254.0458 0.5 15
254.0636 0.9 28
255.0089 0.4 12
255.0756 0.5 15
257.0426 1 31
258.0374 0.7 22
258.0561 0.6 18
259.0487 0.9 28
260.0552 0.6 18
261.0588 0.6 18
263.0238 0.5 15
264.0351 0.4 12
264.0533 0.9 28
267.0769 0.8 25
268.0797 0.6 18
269.0929 1.1 34
270.0359 0.4 12
271.0478 1.3 41
278.0731 0.5 15
//
