ACCESSION: MSBNK-Athens_Univ-AU267002
RECORD_TITLE: Amantadine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2670

CH$NAME: Amantadine
CH$NAME: adamantan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₇N
CH$EXACT_MASS: 151.1360995
CH$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$LINK: CHEMSPIDER 2045
CH$LINK: COMPTOX DTXSID8022117

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.687 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 189.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 152.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0900000000-ab46330a9c2a4784b70a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.1161 C10H15+ 1 135.1168 -5.07
  136.1193 C9[13]CH15+ 1 136.1207 -10.83
  137.1228 C8[13]C2H15+ 1 137.1241 -9.31
  152.1424 C10H18N+ 1 152.1434 -6.71
  153.1457 C9[13]CH18N+ 1 153.1473 -10.2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  135.1161 774684 999
  136.1193 83264 107
  137.1228 4912 6
  152.1424 71048 91
  153.1457 7940 10
//