MassBank Record: WA002398



 Mefloquine; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002398
RECORD_TITLE: Mefloquine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Mefloquine CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H16F6N2O CH$EXACT_MASS: 378.11668 CH$SMILES: C(C3)CNC(C3)C(O)c(c2)c(c1)c(nc(C(F)(F)F)2)c(cc1)C(F)(F)F CH$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$LINK: CAS 53230-10-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.930 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0059000000-f7b793c70b265e77976d PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 113 39 39 115 20 20 221 16 16 224 12 12 229 12 12 234 12 12 235 24 24 246 63 63 247 31 31 248 12 12 249 47 47 250 24 24 251 12 12 252 16 16 253 12 12 255 12 12 259 12 12 260 24 24 261 20 20 262 12 12 263 12 12 264 106 106 265 24 24 266 47 47 267 24 24 270 43 43 271 180 180 272 98 98 273 55 55 274 27 27 275 20 20 276 12 12 278 94 94 279 74 74 280 35 35 281 43 43 282 12 12 283 12 12 284 59 59 285 31 31 286 35 35 287 12 12 290 39 39 291 153 153 292 78 78 293 90 90 294 20 20 296 67 67 297 20 20 298 71 71 299 74 74 300 24 24 301 161 161 302 86 86 303 16 16 304 24 24 305 24 24 306 12 12 312 16 16 313 165 165 314 43 43 316 31 31 318 12 12 319 31 31 320 27 27 321 372 372 322 71 71 324 24 24 331 24 24 333 231 231 334 47 47 339 94 94 340 27 27 341 129 129 342 27 27 361 999 999 362 192 192 363 20 20 379 219 219 380 47 47 //