ACCESSION: MSBNK-Waters-WA001462
RECORD_TITLE: Guaifenesin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Guaifenesin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄O₄
CH$EXACT_MASS: 198.08921
CH$SMILES: OCC(O)COc(c1)c(OC)ccc1
CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
CH$LINK: CAS 93-14-1
CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023114

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 12.000 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 15 V

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

PK$SPLASH: splash10-006t-0960000000-599cd3e539dc5cb41899
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  111 16 16
  121 8 8
  125 94 94
  151 27 27
  163 82 82
  164 8 8
  181 51 51
  199 999 999
  200 94 94
  201 12 12
  216 98 98
  217 8 8
  221 548 548
  222 55 55
  237 43 43
  239 8 8
//