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MassBank Record: WA002399

Mefloquine; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002399
RECORD_TITLE: Mefloquine; LC-ESI-Q; MS; POS; 60 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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0009000000-c798dcf79f54d7ffc10f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  113 16 16
  249 16 16
  271 20 20
  272 12 12
  291 35 35
  292 20 20
  298 12 12
  299 12 12
  301 35 35
  302 20 20
  313 20 20
  321 114 114
  322 20 20
  333 67 67
  334 12 12
  339 20 20
  341 71 71
  342 16 16
  361 999 999
  362 188 188
  363 20 20
  379 341 341
  380 67 67
//

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