MassBank Record: UF414701



 Amantadine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF414701
RECORD_TITLE: Amantadine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4147

CH$NAME: Amantadine CH$NAME: Adamantan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H17N CH$EXACT_MASS: 151.1361 CH$SMILES: NC12CC3CC(CC(C3)C1)C2 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.657 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.1437 MS$FOCUSED_ION: PRECURSOR_M/Z 152.1434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-7ce8af9197b4d35ecffd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.1174 C10H15+ 1 135.1168 3.95 152.1441 C10H18N+ 1 152.1434 4.65 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 135.1174 195225.2 999 152.1441 48288.4 247 //