MassBank Record: EQ284406



 Rivastigmine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284406
RECORD_TITLE: Rivastigmine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-0a4i-9000000000-717721d4d1b05cfae7d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0288 C2H4NO+ 1 58.0287 0.69 77.0386 C6H5+ 1 77.0386 0.43 79.0542 C6H7+ 1 79.0542 0.04 86.06 C4H8NO+ 1 86.06 -0.24 91.0542 C7H7+ 1 91.0542 -0.4 93.0699 C7H9+ 1 93.0699 -0.07 95.0491 C6H7O+ 1 95.0491 0.09 103.0542 C8H7+ 1 103.0542 -0.26 105.0447 C6H5N2+ 1 105.0447 -0.23 105.0699 C8H9+ 1 105.0699 0.32 120.057 C8H8O+ 1 120.057 0.61 121.0648 C8H9O+ 1 121.0648 -0.01 135.0804 C9H11O+ 1 135.0804 -0.38 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 58.0288 377448089.3 999 77.0386 1309194 3 79.0542 8370581 22 86.06 157442011.1 416 91.0542 6592555.2 17 93.0699 6791005.6 17 95.0491 9153181.4 24 103.0542 10210546.7 27 105.0447 1980894.1 5 105.0699 6908789.9 18 120.057 1333489.7 3 121.0648 5983698.3 15 135.0804 580063.4 1 //