ACCESSION: MSBNK-Waters-WA002443
RECORD_TITLE: Veralipride; 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$NAME: Veralipride
CH$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 90 V

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

PK$SPLASH: splash10-0fdo-0971000000-f5dd4ea54c2d22791fde
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  105 24 24
  106 16 16
  107 145 145
  108 168 168
  109 102 102
  110 345 345
  111 20 20
  116 16 16
  118 16 16
  120 239 239
  121 133 133
  122 86 86
  124 478 478
  125 43 43
  133 16 16
  135 86 86
  136 106 106
  137 200 200
  138 63 63
  139 39 39
  149 20 20
  161 12 12
  162 12 12
  164 43 43
  165 51 51
  171 12 12
  174 12 12
  184 74 74
  185 98 98
  186 20 20
  199 20 20
  200 114 114
  201 846 846
  202 67 67
  203 47 47
  213 12 12
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  228 12 12
  229 106 106
  244 999 999
  245 86 86
  246 59 59
  247 27 27
  384 255 255
  385 43 43
  386 16 16
  406 90 90
//