ACCESSION: MSBNK-Eawag-EQ314903
RECORD_TITLE: Rimantadine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-972fa1a7c772a975ad9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.21
  67.0541 C5H7+ 1 67.0542 -1.44
  69.0696 C5H9+ 1 69.0699 -3.72
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0698 C6H9+ 1 81.0699 -0.58
  83.0854 C6H11+ 1 83.0855 -0.92
  91.0541 C7H7+ 1 91.0542 -1.28
  93.0698 C7H9+ 1 93.0699 -1.04
  95.0854 C7H11+ 1 95.0855 -0.91
  97.1012 C7H13+ 1 97.1012 0.34
  107.0854 C8H11+ 1 107.0855 -0.72
  121.1011 C9H13+ 1 121.1012 -0.72
  135.1167 C10H15+ 1 135.1168 -0.79
  163.1481 C12H19+ 1 163.1481 0.14
  180.1746 C12H22N+ 1 180.1747 -0.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 1260754.1 1
  67.0541 10159185.9 9
  69.0696 1676380 1
  79.0542 9005814.6 8
  81.0698 122734094.5 114
  83.0854 2654783.4 2
  91.0541 1605631 1
  93.0698 19474123.4 18
  95.0854 12511069.4 11
  97.1012 1843493.2 1
  107.0854 42391413.9 39
  121.1011 28406448.8 26
  135.1167 24672672.6 23
  163.1481 1070029759.6 999
  180.1746 204183199.6 190
//