MassBank Record: MSBNK-Waters-WA000847
ACCESSION: MSBNK-Waters-WA000847
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; NEG; 15 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cyclothiazide
CH$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$CHROMATOGRAPHY: RETENTION_TIME 15.900 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V, 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-000i-0009000000-3469826d8643b4927d54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
191 8 8
295 8 8
370 20 20
388 999 999
389 121 121
390 345 345
391 43 43
392 27 27
420 12 12
424 27 27
426 16 16
//
system version 2.2.6-SNAPSHOT