ACCESSION: MSBNK-Waters-WA001460
RECORD_TITLE: Guaifenesin; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0229-0900000000-445b2e3acb2402d685f6
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100 59 59
  103 212 212
  105 380 380
  107 184 184
  108 35 35
  109 74 74
  110 928 928
  111 227 227
  113 35 35
  115 24 24
  117 35 35
  118 27 27
  119 63 63
  120 47 47
  121 345 345
  122 999 999
  123 376 376
  124 31 31
  125 795 795
  126 47 47
  131 12 12
  134 161 161
  135 286 286
  136 51 51
  137 133 133
  139 8 8
  140 8 8
  146 8 8
  148 145 145
  151 208 208
  152 24 24
  154 35 35
  159 8 8
  162 39 39
  163 259 259
  164 31 31
  165 16 16
  166 47 47
  168 12 12
  174 8 8
  181 20 20
  189 8 8
  190 12 12
  193 16 16
  196 8 8
  198 20 20
  199 31 31
  200 12 12
  204 12 12
  205 8 8
  206 16 16
  215 12 12
  216 67 67
  218 8 8
  220 8 8
  221 321 321
  222 20 20
  224 12 12
  225 8 8
  226 8 8
  229 12 12
  234 8 8
  237 59 59
  238 8 8
  239 8 8
  240 8 8
  246 8 8
  247 20 20
  249 8 8
  252 12 12
//