MassBank Record: EQ314904



 Rimantadine; 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: EQ314904
RECORD_TITLE: Rimantadine; 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 3149

CH$NAME: Rimantadine CH$NAME: 1-(1-adamantyl)ethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H21N CH$EXACT_MASS: 179.16740 CH$SMILES: NC(C)C13CC2CC(CC(C1)C2)C3 CH$IUPAC: InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 CH$LINK: CAS 13392-28-4 CH$LINK: KEGG C07236 CH$LINK: PUBCHEM CID:5071 CH$LINK: INCHIKEY UBCHPRBFMUDMNC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4893
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 6.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1746 MS$FOCUSED_ION: PRECURSOR_M/Z 180.1747 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: splash10-03di-2900000000-c96720c327f1f9caf8ce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -1.39 57.0699 C4H9+ 1 57.0699 0.76 67.0542 C5H7+ 1 67.0542 -0.7 69.0697 C5H9+ 1 69.0699 -1.98 77.0384 C6H5+ 1 77.0386 -2.42 79.0542 C6H7+ 1 79.0542 -0.84 81.0698 C6H9+ 1 81.0699 -0.45 83.0855 C6H11+ 1 83.0855 -0.68 91.0541 C7H7+ 1 91.0542 -1.17 93.0698 C7H9+ 1 93.0699 -0.82 95.0855 C7H11+ 1 95.0855 -0.7 97.1012 C7H13+ 1 97.1012 -0.07 107.0855 C8H11+ 1 107.0855 -0.44 109.1012 C8H13+ 1 109.1012 -0.15 121.1011 C9H13+ 1 121.1012 -0.8 135.1167 C10H15+ 1 135.1168 -0.72 163.1481 C12H19+ 1 163.1481 0.14 180.1746 C12H22N+ 1 180.1747 -0.37 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 55.0541 1082535.1 1 57.0699 995866.6 1 67.0542 22329348.6 24 69.0697 4375232.4 4 77.0384 975881.1 1 79.0542 19883418.6 21 81.0698 195236727.1 215 83.0855 6692170.6 7 91.0541 2840813.7 3 93.0698 41795136.5 46 95.0855 28023639.3 30 97.1012 4327830.1 4 107.0855 80437983.7 88 109.1012 1488525.5 1 121.1011 59653261.7 65 135.1167 44562233.1 49 163.1481 905765987 999 180.1746 74620640.8 82 //