ACCESSION: MSBNK-Waters-WA002150
RECORD_TITLE: TiaprideMet; 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$NAME: TiaprideMet
CH$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 90 V

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

PK$SPLASH: splash10-01vk-0910000000-1aab97217693260e6582
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  100 145 145
  101 16 16
  107 63 63
  108 27 27
  119 55 55
  120 752 752
  121 55 55
  123 31 31
  124 16 16
  125 90 90
  133 20 20
  135 12 12
  136 16 16
  163 631 631
  164 47 47
  171 27 27
  199 999 999
  200 74 74
  201 55 55
  240 16 16
  242 270 270
  243 20 20
  244 16 16
  315 20 20
//