ACCESSION: MSBNK-Waters-WA001035
RECORD_TITLE: 7-Hydroxyrisperidone; 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$NAME: 7-Hydroxyrisperidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₇FN₄O₃
CH$EXACT_MASS: 426.20672
CH$SMILES: OC(C5)CN(C(C5)=1)C(=O)C(CCN(C4)CCC(C4)c(n2)c(c3)c(cc(F)c3)o2)=C(C)N1
CH$IUPAC: InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3
CH$LINK: CAS 147663-04-5
CH$LINK: INCHIKEY ABWPQNZPAOAQSG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50332989

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 12.360 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$SPLASH: splash10-0bt9-0980000000-a408733260ff32a3c7b4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  110 932 932
  111 47 47
  137 12 12
  165 43 43
  179 51 51
  189 20 20
  190 12 12
  205 8 8
  207 999 999
  208 86 86
  209 8 8
  233 8 8
  427 16 16
//