MassBank Record: MSBNK-Waters-WA001459
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
//