MassBank Record: EQ314906



 Rimantadine; 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: EQ314906
RECORD_TITLE: Rimantadine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 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: splash10-06sl-9700000000-010211db22cfecb7a5c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -3.33 55.0541 C4H7+ 1 55.0542 -2.85 57.0698 C4H9+ 1 57.0699 -0.64 65.0385 C5H5+ 1 65.0386 -0.56 67.0542 C5H7+ 1 67.0542 -0.4 69.0698 C5H9+ 1 69.0699 -0.53 71.0855 C5H11+ 1 71.0855 -0.52 77.0384 C6H5+ 1 77.0386 -1.64 79.0542 C6H7+ 1 79.0542 -0.34 81.0698 C6H9+ 1 81.0699 -0.45 83.0855 C6H11+ 1 83.0855 -0.44 91.0542 C7H7+ 1 91.0542 -0.62 93.0698 C7H9+ 1 93.0699 -0.5 95.0491 C6H7O+ 1 95.0491 -0.33 95.0855 C7H11+ 1 95.0855 -0.49 97.1012 C7H13+ 1 97.1012 -0.28 105.0447 C6H5N2+ 1 105.0447 -0.33 105.0699 C8H9+ 1 105.0699 0.03 107.0855 C8H11+ 1 107.0855 -0.34 109.0648 C7H9O+ 1 109.0648 0.26 109.1011 C8H13+ 1 109.1012 -0.43 119.0604 C7H7N2+ 1 119.0604 0.21 119.0854 C9H11+ 1 119.0855 -0.64 121.1011 C9H13+ 1 121.1012 -0.63 135.1167 C10H15+ 1 135.1168 -0.57 161.1323 C12H17+ 1 161.1325 -0.85 163.1481 C12H19+ 1 163.1481 -0.47 180.1744 C12H22N+ 1 180.1747 -1.53 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 53.0384 327409.5 1 55.0541 248987.3 1 57.0698 2092299.9 9 65.0385 2409171.3 10 67.0542 59407711 257 69.0698 18344618.8 79 71.0855 317333.1 1 77.0384 4982339.6 21 79.0542 114945114 499 81.0698 230097169.3 999 83.0855 12593381.4 54 91.0542 25737400.2 111 93.0698 146722697.9 637 95.0491 11489909.5 49 95.0855 78130915.5 339 97.1012 5164943.8 22 105.0447 4182267.2 18 105.0699 9525372 41 107.0855 161256238 700 109.0648 2919518.2 12 109.1011 5937309.7 25 119.0604 1259051.9 5 119.0854 2071993 8 121.1011 102784118.2 446 135.1167 69450626.3 301 161.1323 640466.3 2 163.1481 229616668 996 180.1744 1485206.5 6 //