ACCESSION: MSBNK-Eawag-EQ312404
RECORD_TITLE: Amantadine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 2045
CH$LINK: COMPTOX DTXSID8022117

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-a083f7fdcbb679c2996a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.4
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0699 C6H9+ 1 81.0699 0.66
  93.0699 C7H9+ 1 93.0699 0.36
  107.0855 C8H11+ 1 107.0855 -0.06
  135.1169 C10H15+ 1 135.1168 0.54
  152.1435 C10H18N+ 1 152.1434 0.75
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  67.0542 380634.3 9
  79.0542 763762.9 18
  81.0699 335653.6 8
  93.0699 991494.7 24
  107.0855 320609.6 7
  135.1169 40949008.6 999
  152.1435 4588159.4 111
//