ACCESSION: MSBNK-Eawag-EQ284403
RECORD_TITLE: Rivastigmine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-052r-9050000000-2739573cc72accdb3593
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  58.0288 C2H4NO+ 1 58.0287 0.86
  58.0652 C3H8N+ 1 58.0651 0.94
  79.0542 C6H7+ 1 79.0542 -0.08
  86.06 C4H8NO+ 1 86.06 -0.12
  93.0698 C7H9+ 1 93.0699 -0.61
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0855 C8H11+ 1 107.0855 -0.34
  114.055 C5H8NO2+ 1 114.055 0.22
  121.0648 C8H9O+ 1 121.0648 -0.34
  121.1011 C9H13+ 1 121.1012 -0.96
  131.0856 C10H11+ 1 131.0855 0.33
  135.0804 C9H11O+ 1 135.0804 -0.23
  149.0598 C9H9O2+ 1 149.0597 0.77
  149.096 C10H13O+ 1 149.0961 -0.48
  162.1275 C11H16N+ 1 162.1277 -1.52
  178.1224 C11H16NO+ 1 178.1226 -1.29
  206.1176 C12H16NO2+ 1 206.1176 0.07
  224.1282 C12H18NO3+ 1 224.1281 0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 1066456.1 2
  58.0288 92340254.3 197
  58.0652 9173422.5 19
  79.0542 1850057 3
  86.06 467657199.1 999
  93.0698 7327330.7 15
  105.0699 8776712.6 18
  107.0855 2133238.6 4
  114.055 1314432.1 2
  121.0648 6960789.7 14
  121.1011 7757589.7 16
  131.0856 2404510.5 5
  135.0804 3178169.9 6
  149.0598 5349697.4 11
  149.096 2748285 5
  162.1275 1329614.4 2
  178.1224 2228470.1 4
  206.1176 319764001.7 683
  224.1282 2747809.1 5
//