ACCESSION: MSBNK-Eawag-EQ284402
RECORD_TITLE: Rivastigmine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID7023564

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-1090000000-d7335c9ff57f34335d3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.69
  58.0652 C3H8N+ 1 58.0651 0.42
  86.06 C4H8NO+ 1 86.06 -0.58
  93.0697 C7H9+ 1 93.0699 -1.47
  121.1012 C9H13+ 1 121.1012 0.27
  149.0598 C9H9O2+ 1 149.0597 0.77
  149.096 C10H13O+ 1 149.0961 -0.48
  178.1224 C11H16NO+ 1 178.1226 -1.13
  206.1175 C12H16NO2+ 1 206.1176 -0.03
  208.1326 C12H18NO2+ 1 208.1332 -2.81
  224.1281 C12H18NO3+ 1 224.1281 -0.04
  251.1753 C14H23N2O2+ 1 251.1754 -0.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0287 14730662.1 17
  58.0652 2781506.1 3
  86.06 109130974 131
  93.0697 1471003 1
  121.1012 2266831.6 2
  149.0598 1546956.5 1
  149.096 1349396.3 1
  178.1224 1669034 2
  206.1175 827947970 999
  208.1326 2220249.3 2
  224.1281 5533315.6 6
  251.1753 13016003.7 15
//