ACCESSION: MSBNK-Waters-WA001459
RECORD_TITLE: Guaifenesin; LC-ESI-Q; MS; POS; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Guaifenesin
CH$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 60 V, 90 V

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

PK$SPLASH: splash10-00di-0910000000-6f7e46de3042932279ea
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  102 39 39
  103 110 110
  104 27 27
  105 74 74
  108 20 20
  110 329 329
  111 24 24
  113 78 78
  115 27 27
  118 165 165
  120 8 8
  121 999 999
  122 204 204
  123 31 31
  125 55 55
  131 39 39
  132 24 24
  134 24 24
  135 39 39
  136 8 8
  137 8 8
  143 8 8
  146 8 8
  147 12 12
  148 78 78
  149 35 35
  150 16 16
  151 27 27
  163 31 31
  166 12 12
  167 12 12
  169 16 16
  171 8 8
  172 20 20
  177 24 24
  179 12 12
  180 20 20
  181 16 16
  183 8 8
  185 12 12
  189 16 16
  193 12 12
  195 12 12
  199 47 47
  200 20 20
  201 8 8
  205 8 8
  206 12 12
  211 12 12
  216 102 102
  217 8 8
  221 110 110
  222 16 16
  230 8 8
  233 12 12
  234 16 16
  237 20 20
  238 8 8
  239 16 16
  240 8 8
  241 8 8
  243 12 12
  244 12 12
  249 8 8
  252 8 8
//