ACCESSION: MSBNK-Waters-WA001574
RECORD_TITLE: Cimetidine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Cimetidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₆S
CH$EXACT_MASS: 252.11572
CH$SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
CH$IUPAC: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
CH$LINK: CAS 51481-61-9
CH$LINK: INCHIKEY AQIXAKUUQRKLND-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020329

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 2.640 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 30 V

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

PK$SPLASH: splash10-1000-0940000000-9f1e74fae8c093ed94d7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  103 43 43
  111 16 16
  117 748 748
  118 27 27
  119 31 31
  125 12 12
  128 12 12
  129 8 8
  130 12 12
  132 24 24
  133 8 8
  155 8 8
  159 999 999
  160 63 63
  161 47 47
  172 51 51
  193 8 8
  211 94 94
  212 8 8
  222 12 12
  253 905 905
  254 106 106
  255 43 43
//