ACCESSION: MSBNK-Univ_Connecticut-CO000380
RECORD_TITLE: Pyrilamine; LC-ESI-QTOF; MS2; CE:50 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$NAME: Pyrilamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃N₃O
CH$EXACT_MASS: 285.18411
CH$SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
CH$LINK: PUBCHEM CID:4992
CH$LINK: INCHIKEY YECBIJXISLIIDS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 286.19205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00fr-7900000000-8873262b3e31b11b3ccc
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0389 158.516 16
  65.038 293.047 29
  77.0387 2496.967 249
  78.0466 2554.363 255
  91.0548 2891.274 289
  93.071 167.476 17
  95.0496 973.402 97
  106.0417 778.348 78
  121.0653 10000 999
//