ACCESSION: MSBNK-Waters-WA001487
RECORD_TITLE: Floctafenic acid; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00kb-0090000000-6982be8091d3d29e5994
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  118 12 12
  128 8 8
  130 8 8
  132 12 12
  146 8 8
  150 47 47
  151 8 8
  155 12 12
  164 8 8
  175 8 8
  176 12 12
  177 168 168
  178 20 20
  190 43 43
  191 12 12
  193 8 8
  197 12 12
  200 43 43
  201 16 16
  202 43 43
  203 12 12
  215 8 8
  216 35 35
  217 243 243
  218 67 67
  219 24 24
  220 78 78
  221 31 31
  222 12 12
  226 12 12
  227 106 106
  228 39 39
  229 27 27
  239 16 16
  240 35 35
  241 8 8
  244 8 8
  245 31 31
  246 43 43
  247 251 251
  248 51 51
  249 8 8
  254 8 8
  255 8 8
  265 16 16
  266 110 110
  267 588 588
  268 133 133
  269 16 16
  275 282 282
  276 55 55
  277 8 8
  278 8 8
  293 12 12
  294 27 27
  295 999 999
  296 184 184
  297 20 20
  313 31 31
  315 8 8
  333 8 8
  336 27 27
//