ACCESSION: MSBNK-Eawag-EQ314904
RECORD_TITLE: Rimantadine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-03di-2900000000-c96720c327f1f9caf8ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.39
  57.0699 C4H9+ 1 57.0699 0.76
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0697 C5H9+ 1 69.0699 -1.98
  77.0384 C6H5+ 1 77.0386 -2.42
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0698 C6H9+ 1 81.0699 -0.45
  83.0855 C6H11+ 1 83.0855 -0.68
  91.0541 C7H7+ 1 91.0542 -1.17
  93.0698 C7H9+ 1 93.0699 -0.82
  95.0855 C7H11+ 1 95.0855 -0.7
  97.1012 C7H13+ 1 97.1012 -0.07
  107.0855 C8H11+ 1 107.0855 -0.44
  109.1012 C8H13+ 1 109.1012 -0.15
  121.1011 C9H13+ 1 121.1012 -0.8
  135.1167 C10H15+ 1 135.1168 -0.72
  163.1481 C12H19+ 1 163.1481 0.14
  180.1746 C12H22N+ 1 180.1747 -0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0541 1082535.1 1
  57.0699 995866.6 1
  67.0542 22329348.6 24
  69.0697 4375232.4 4
  77.0384 975881.1 1
  79.0542 19883418.6 21
  81.0698 195236727.1 215
  83.0855 6692170.6 7
  91.0541 2840813.7 3
  93.0698 41795136.5 46
  95.0855 28023639.3 30
  97.1012 4327830.1 4
  107.0855 80437983.7 88
  109.1012 1488525.5 1
  121.1011 59653261.7 65
  135.1167 44562233.1 49
  163.1481 905765987 999
  180.1746 74620640.8 82
//