MassBank Record: MSBNK-Waters-WA001753
ACCESSION: MSBNK-Waters-WA001753
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; POS; 60 V, 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.10.25)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Althiazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14ClN3O4S3
CH$EXACT_MASS: 382.98350
CH$SMILES: C=CCSCC(N1)NS(=O)(=O)c(c2)c1cc(Cl)c2S(N)(=O)=O
CH$IUPAC: InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
CH$LINK: CAS
5588-16-9
CH$LINK: INCHIKEY
VGLGVJVUHYTIIU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3045857
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.800 min
AC$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, 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0694600000-8037206293cd0be5a264
PK$ANNOTATION: m/z type
384 [M+H]+
401 [M+NH4]+
406 [M+Na]+
422 [M+K]+
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
100 43 43
101 35 35
104 145 145
105 24 24
106 39 39
107 31 31
112 313 313
113 121 121
114 145 145
115 35 35
122 376 376
123 27 27
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223 63 63
224 16 16
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242 16 16
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247 20 20
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473 8 8
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492 8 8
496 8 8
505 12 12
513 8 8
549 12 12
583 8 8
//
system version 2.2.6-SNAPSHOT