MassBank Record: EQ312406



 Amantadine; 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: EQ312406
RECORD_TITLE: Amantadine; 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 3124

CH$NAME: Amantadine CH$NAME: 1-adamantanamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H17N CH$EXACT_MASS: 151.13610 CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: CHEBI 2618 CH$LINK: KEGG D07441 CH$LINK: PUBCHEM CID:2130 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2045
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.1434 MS$FOCUSED_ION: PRECURSOR_M/Z 152.1434 MS$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$SPLASH: splash10-000i-7900000000-e37809d5efe023b0382d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 1.7 67.0542 C5H7+ 1 67.0542 0.35 69.0699 C5H9+ 1 69.0699 -0.24 79.0543 C6H7+ 1 79.0542 0.55 81.07 C6H9+ 1 81.0699 1.27 93.0699 C7H9+ 1 93.0699 -0.07 107.0856 C8H11+ 1 107.0855 0.78 135.1169 C10H15+ 1 135.1168 0.39 152.1435 C10H18N+ 1 152.1434 1.08 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 55.0543 1295290.8 42 67.0542 5160927.7 170 69.0699 445818.2 14 79.0543 9391745 309 81.07 2482772 81 91.0541 820199.2193 27 93.0699 7268389.8 239 107.0856 3354109 110 135.1169 30298183.3 999 152.1435 334889.5 11 //