MassBank Record: MSBNK-Waters-WA001955
ACCESSION: MSBNK-Waters-WA001955
RECORD_TITLE: Captopril; 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$NAME: Captopril
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H15NO3S
CH$EXACT_MASS: 217.07726
CH$SMILES: SCC(C)C(=O)N(C1)C(CC1)C(O)=O
CH$IUPAC: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
CH$LINK: CAS
62571-86-2
CH$LINK: INCHIKEY
FAKRSMQSSFJEIM-RQJHMYQMSA-N
CH$LINK: COMPTOX
DTXSID1037197
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.690 min
AC$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: splash10-014i-0950000000-056898d04d49db928ef6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
103 20 20
116 999 999
117 27 27
122 8 8
157 47 47
172 262 262
173 12 12
174 12 12
200 39 39
218 592 592
219 51 51
220 31 31
240 141 141
241 12 12
256 27 27
//