MassBank Record: EQ314901



 Rimantadine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ314901
RECORD_TITLE: Rimantadine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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: splash10-01q9-0900000000-eba8c1b56d44c1b807c1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -1.57 67.0539 C5H7+ 1 67.0542 -4.27 69.0698 C5H9+ 1 69.0699 -1.54 81.0698 C6H9+ 1 81.0699 -0.95 93.0696 C7H9+ 1 93.0699 -3.19 95.0854 C7H11+ 1 95.0855 -1.75 107.0853 C8H11+ 1 107.0855 -2.3 121.101 C9H13+ 1 121.1012 -1.63 135.1167 C10H15+ 1 135.1168 -0.72 163.148 C12H19+ 1 163.1481 -0.78 180.1745 C12H22N+ 1 180.1747 -0.81 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0541 1017339.2 1 67.0539 2526523.1 3 69.0698 1023378.2 1 81.0698 22169553.4 27 93.0696 3599906.3 4 95.0854 1986510.2 2 107.0853 5401296.2 6 121.101 3331190.7 4 135.1167 3925099 4 163.148 717952972.2 879 180.1745 815149047.4 999 //