MassBank Record: MSBNK-Waters-WA002304
ACCESSION: MSBNK-Waters-WA002304
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cyclothiazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16ClN3O4S2
CH$EXACT_MASS: 389.02708
CH$SMILES: Clc(c4)c(cc(c43)S(=O)(=O)NC(N3)C(C1)C(C=2)CC(C2)1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
CH$LINK: CAS
2259-96-3
CH$LINK: INCHIKEY
BOCUKUHCLICSIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3022871
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.520 min
AC$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: splash10-000i-0029000000-6bba9593761fc6a52af8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
158 8 8
204 8 8
205 71 71
206 8 8
207 24 24
222 20 20
231 12 12
258 43 43
259 8 8
260 20 20
269 145 145
270 12 12
271 63 63
272 8 8
273 8 8
322 153 153
323 20 20
324 67 67
325 8 8
326 8 8
388 999 999
389 180 180
390 447 447
391 82 82
392 39 39
//