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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)

ACCESSION: EQ314901
RECORD_TITLE: Rimantadine; LC-ESI-QFT; MS2; CE: 15; 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 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
CH$LINK: COMPTOX DTXSID2023561

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
//

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