ACCESSION: MSBNK-CASMI_2016-SM861901
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 POSITIVE
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 5.861 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 218.0845
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$SPLASH: splash10-01b9-9720000000-8218e12ef8f7e988c312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.62
75.0263 C3H7S+ 1 75.0263 0.14
95.0855 C7H11+ 1 95.0855 -0.69
97.0647 C6H9O+ 1 97.0648 -0.6
103.0212 C4H7OS+ 1 103.0212 -0.38
109.1011 C8H13+ 1 109.1012 -0.7
114.0549 C5H8NO2+ 1 114.055 -0.67
116.0706 C5H10NO2+ 1 116.0706 -0.32
137.0957 C9H13O+ 1 137.0961 -2.92
155.1065 C9H15O2+ 1 155.1067 -0.88
172.079 C8H14NOS+ 1 172.0791 -0.57
184.0969 C9H14NO3+ 1 184.0968 0.7
200.0739 C9H14NO2S+ 1 200.074 -0.32
218.0845 C9H16NO3S+ 1 218.0845 -0.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
70.0652 16540395 934
75.0263 9400146 531
95.0855 53190.4 3
97.0647 36510.9 2
103.0212 201177.7 11
109.1011 19142.7 1
114.0549 45679.7 2
116.0706 17676558 999
137.0957 20042.7 1
155.1065 45508.7 2
172.079 4405647 248
184.0969 72044.4 4
200.0739 717682.4 40
218.0845 6912122.5 390
//
