ACCESSION: MSBNK-Waters-WA001472
RECORD_TITLE: Floctafenine; LC-ESI-Q; MS; POS; 15 V, 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Floctafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₇F₃N₂O₄
CH$EXACT_MASS: 406.11404
CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
CH$LINK: CAS 23779-99-9
CH$LINK: INCHIKEY APQPGQGAWABJLN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8057695

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 15.100 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 15 V, 30 V

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

PK$SPLASH: splash10-0a4i-0000900000-a40021281ebd3adba01b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  315 12 12
  407 999 999
  408 227 227
  409 31 31
//