ACCESSION: MSBNK-Waters-WA002444
RECORD_TITLE: Veralipride; 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$NAME: Veralipride
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₅N₃O₅S
CH$EXACT_MASS: 383.15149
CH$SMILES: C=CCN(C2)C(CC2)CNC(=O)c(c1)c(OC)c(OC)cc1S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)
CH$LINK: CAS 66644-81-3
CH$LINK: INCHIKEY RYJXBGGBZJGVQF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6046268

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 11.460 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$SPLASH: splash10-006x-0980000000-d8b034bf025507cd797e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  107 24 24
  108 35 35
  109 16 16
  110 290 290
  111 16 16
  120 20 20
  122 35 35
  124 862 862
  125 78 78
  135 16 16
  136 27 27
  137 27 27
  164 12 12
  165 12 12
  184 12 12
  185 12 12
  200 12 12
  201 212 212
  202 16 16
  203 16 16
  229 55 55
  244 999 999
  245 82 82
  246 63 63
  247 12 12
  384 141 141
  385 24 24
  406 35 35
//