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MassBank Record: CO000372

Prolintane; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000372
RECORD_TITLE: Prolintane; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Prolintane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H23N
CH$EXACT_MASS: 217.18305
CH$SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
CH$LINK: PUBCHEM CID:14592
CH$LINK: INCHIKEY OJCPSBCUMRIPFL-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 218.19099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9110000000-fc7ecfa0d91d0392ac2c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0806 2891.798 289
  91.0539 10000 999
  105.0703 1083.77 108
  147.1172 348.778 35
  218.1899 2681.501 268
//

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