ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 53230-10-7
CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.930 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//