ACCESSION: MSBNK-Athens_Univ-AU272106
RECORD_TITLE: Captopril; LC-ESI-QTOF; MS2; CE: Ramp 18.7-28.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2721

CH$NAME: Captopril
CH$NAME: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO₃S
CH$EXACT_MASS: 217.0772643
CH$SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(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$LINK: CHEBI 3380
CH$LINK: KEGG D00251
CH$LINK: PUBCHEM CID:44093
CH$LINK: INCHIKEY FAKRSMQSSFJEIM-RQJHMYQMSA-N
CH$LINK: CHEMSPIDER 40130
CH$LINK: COMPTOX DTXSID1037197

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.7-28.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.390 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 362.1512
MS$FOCUSED_ION: PRECURSOR_M/Z 218.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00xr-7910000000-a6becc1d2bf4e7a3ed1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0645 C4H8N+ 1 70.0651 -8.3
  75.0267 C3H7S+ 1 75.0263 5.54
  116.0714 C5H10NO2+ 2 116.0706 6.46
  172.0796 C8H14NOS+ 1 172.0791 3.28
  176.0703 C7H14NO2S+ 1 176.074 -20.96
  218.0802 C9H16NO3S+ 1 218.0845 -19.74
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0645 1080 999
  75.0267 372 344
  116.0714 804 743
  172.0796 616 569
  176.0703 332 307
  218.0802 372 344
//