MassBank Record: EQ284404



 Rivastigmine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284404
RECORD_TITLE: Rivastigmine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2844

CH$NAME: Rivastigmine CH$NAME: N-ethyl-N-methyl-carbamic acid [3-[(1S)-1-(dimethylamino)ethyl]phenyl] ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H22N2O2 CH$EXACT_MASS: 250.16813 CH$SMILES: O=C(Oc1cc(ccc1)[C@@H](N(C)C)C)N(CC)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: KEGG C11766 CH$LINK: PUBCHEM CID:77991 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N CH$LINK: CHEMSPIDER 70377
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.1756 MS$FOCUSED_ION: PRECURSOR_M/Z 251.1754 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-052r-9010000000-827dd9cfa5e61c705617 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0288 C2H4NO+ 1 58.0287 0.86 79.0543 C6H7+ 1 79.0542 0.67 84.0444 C4H6NO+ 1 84.0444 0.71 86.06 C4H8NO+ 1 86.06 -0.35 91.0542 C7H7+ 1 91.0542 -0.62 93.0698 C7H9+ 1 93.0699 -0.39 95.0491 C6H7O+ 1 95.0491 -0.85 103.0544 C8H7+ 1 103.0542 1.39 105.0699 C8H9+ 1 105.0699 0.03 107.0855 C8H11+ 1 107.0855 -0.16 114.0549 C5H8NO2+ 1 114.055 -0.92 121.0648 C8H9O+ 1 121.0648 -0.26 121.1011 C9H13+ 1 121.1012 -0.47 131.0855 C10H11+ 1 131.0855 -0.13 135.0802 C9H11O+ 1 135.0804 -1.64 149.0597 C9H9O2+ 1 149.0597 -0.11 149.0961 C10H13O+ 1 149.0961 0.39 178.1225 C11H16NO+ 1 178.1226 -0.62 206.1176 C12H16NO2+ 1 206.1176 0.02 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.0288 200755494.2 341 79.0543 4679366.9 7 84.0444 1046341.5 1 86.06 587413391.2 999 91.0542 2564200.3 4 93.0698 12147832.3 20 95.0491 2013608.9 3 103.0544 2977944.7 5 105.0699 13436865.5 22 107.0855 2075772.8 3 114.0549 1133818.7 1 121.0648 11937743.7 20 121.1011 6449710.9 10 131.0855 1815056.3 3 135.0802 2695935.4 4 149.0597 2326092 3 149.0961 2389779.9 4 178.1225 1344664.7 2 206.1176 101795514.2 173 //