MassBank Record: MSBNK-Waters-WA001521
ACCESSION: MSBNK-Waters-WA001521
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Tienilic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H8Cl2O4S
CH$EXACT_MASS: 329.95203
CH$SMILES: OC(=O)COc(c2)c(Cl)c(Cl)c(c2)C(=O)c(c1)scc1
CH$IUPAC: InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
CH$LINK: CAS
40180-04-9
CH$LINK: INCHIKEY
AGHANLSBXUWXTB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023670
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.100 min
AC$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
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0931000000-4fa4a1a6dd9dd1fff891
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
105 8 8
106 8 8
109 12 12
111 999 999
112 39 39
113 39 39
123 20 20
135 8 8
142 8 8
152 8 8
158 8 8
160 12 12
175 8 8
183 27 27
184 12 12
187 8 8
189 376 376
190 16 16
191 239 239
192 8 8
193 31 31
201 20 20
203 20 20
204 8 8
205 16 16
215 8 8
216 8 8
227 8 8
237 8 8
240 145 145
241 27 27
247 231 231
249 165 165
250 8 8
251 27 27
273 8 8
274 8 8
275 8 8
285 27 27
287 24 24
289 8 8
317 12 12
326 8 8
328 8 8
331 90 90
332 8 8
333 63 63
334 8 8
335 12 12
343 8 8
353 8 8
355 8 8
365 8 8
369 20 20
371 16 16
375 20 20
//
system version 2.2.8-SNAPSHOT