MassBank Record: MSBNK-Waters-WA002398
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
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263 12 12
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304 24 24
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314 43 43
316 31 31
318 12 12
319 31 31
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331 24 24
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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
//