ACCESSION: MSBNK-Waters-WA002151
RECORD_TITLE: TiaprideMet; 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$NAME: TiaprideMet
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₂N₂O₄S
CH$EXACT_MASS: 314.13003
CH$SMILES: CCN(CC)CCNC(=O)c(c(O)1)cc(cc1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C14H22N2O4S/c1-4-16(5-2)9-8-15-14(18)12-10-11(21(3,19)20)6-7-13(12)17/h6-7,10,17H,4-5,8-9H2,1-3H3,(H,15,18)
CH$LINK: INCHIKEY SMMXTJMPESFCOQ-UHFFFAOYSA-N

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 10.300 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$SPLASH: splash10-0007-0950000000-70a584344c8ca7054512
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100 309 309
  101 20 20
  117 27 27
  119 12 12
  120 118 118
  121 12 12
  125 20 20
  163 396 396
  164 31 31
  199 944 944
  200 55 55
  201 51 51
  240 12 12
  242 999 999
  243 71 71
  244 59 59
  315 31 31
//