ACCESSION: MSBNK-Eawag-EQ284406
RECORD_TITLE: Rivastigmine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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
//