ACCESSION: MSBNK-Waters-WA001488
RECORD_TITLE: Floctafenic acid; 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$NAME: Floctafenic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₁F₃N₂O₂
CH$EXACT_MASS: 332.07726
CH$SMILES: OC(=O)c(c3)c(ccc3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)
CH$LINK: CAS 36783-34-3
CH$LINK: INCHIKEY RGUIKQRAZCQMBM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60190254

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 14.780 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$SPLASH: splash10-0002-0090000000-106f6afe76096bbb54d4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  177 12 12
  217 27 27
  218 8 8
  220 8 8
  227 12 12
  229 8 8
  247 35 35
  248 8 8
  266 20 20
  267 231 231
  268 47 47
  269 8 8
  275 71 71
  276 16 16
  295 999 999
  296 208 208
  297 24 24
  313 35 35
  314 8 8
  315 24 24
  336 31 31
  337 8 8
//