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MassBank Record: WA001461

Guaifenesin; LC-ESI-Q; MS; POS; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001461
RECORD_TITLE: Guaifenesin; 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$NAME: Guaifenesin
CH$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 30 V

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

PK$SPLASH: splash10-00b9-0920000000-3ddf8d9fc8823b0b792c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 12 12
  107 35 35
  108 8 8
  110 43 43
  111 43 43
  117 12 12
  122 24 24
  123 118 118
  125 999 999
  126 51 51
  134 24 24
  135 98 98
  137 59 59
  145 8 8
  148 24 24
  149 8 8
  151 407 407
  152 31 31
  163 478 478
  164 47 47
  165 31 31
  181 39 39
  182 8 8
  199 172 172
  200 16 16
  205 12 12
  207 8 8
  216 16 16
  221 674 674
  222 63 63
  223 8 8
  237 16 16
  240 12 12
//

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