ACCESSION: MSBNK-Waters-WA002152
RECORD_TITLE: TiaprideMet; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0006-0390000000-6f89b35d1ba70d6a404d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  100 157 157
  117 59 59
  163 47 47
  199 133 133
  242 999 999
  243 71 71
  244 59 59
  315 78 78
  316 12 12
//