MassBank Record: WA001955



 Captopril; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 62571-86-2
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.690 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //