ACCESSION: MSBNK-CASMI_2016-SM861951
RECORD_TITLE: Captopril; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8619

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$EXACT_MASS: 217.07726
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.838 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 216.07
MS$FOCUSED_ION: PRECURSOR_M/Z 216.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0910000000-8797427ebbfead8313f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.092 C7H12NO- 1 126.0924 -3.14
  130.033 C5H8NOS- 1 130.0332 -1.95
  138.0926 C8H12NO- 1 138.0924 0.94
  170.0823 C8H12NO3- 1 170.0823 0.46
  182.0823 C9H12NO3- 1 182.0823 0
  216.0704 C9H14NO3S- 1 216.07 2.06
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  126.092 2925.6 24
  130.033 4014.7 33
  138.0926 7091.3 59
  170.0823 5363 45
  182.0823 118530.5 999
  216.0704 19528 164
//