ACCESSION: MSBNK-Waters-WA001954
RECORD_TITLE: Captopril; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Captopril
CH$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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-014i-0910000000-2aa45102b28a41c719d8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  111 12 12
  114 8 8
  116 999 999
  117 27 27
  157 27 27
  172 59 59
  173 8 8
  218 55 55
  240 78 78
  256 8 8
  262 27 27
//