MassBank Record: MSBNK-Waters-WA001461
ACCESSION: MSBNK-Waters-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
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149 8 8
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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
//
system version 2.2.6-SNAPSHOT