ACCESSION: MSBNK-Waters-WA002699
RECORD_TITLE: Hydroxyfloctafenine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Hydroxyfloctafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₇F₃N₂O₅
CH$EXACT_MASS: 422.10896
CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc(O)3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H17F3N2O5/c21-20(22,23)15-3-1-2-13-17(6-7-24-18(13)15)25-16-5-4-11(27)8-14(16)19(29)30-10-12(28)9-26/h1-8,12,26-28H,9-10H2,(H,24,25)
CH$LINK: CAS 56047-11-1
CH$LINK: INCHIKEY RBFYACKGKXTHMK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10971419

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 12.570 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, 90 V

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

PK$SPLASH: splash10-0imi-0009000000-a090b14186a6ec109444
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  261 31 31
  283 67 67
  284 12 12
  289 55 55
  302 12 12
  307 20 20
  309 24 24
  311 999 999
  312 188 188
  313 24 24
  329 686 686
  330 141 141
  331 329 329
  332 59 59
  349 43 43
  352 619 619
  353 133 133
  354 16 16
  423 74 74
  424 16 16
//