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
//