ACCESSION: MSBNK-Univ_Connecticut-CO000348
RECORD_TITLE: Poldine; LC-ESI-QTOF; MS2; CE:30 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$NAME: Poldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆NO₃⁺
CH$EXACT_MASS: 340.19127
CH$SMILES: C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
CH$IUPAC: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
CH$LINK: PUBCHEM CID:11018
CH$LINK: INCHIKEY CQRKVVAGMJJJSR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 341.19921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-707a6bc3b1dca18cfb3b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0656 597.427 60
  59.0681 106.971 11
  67.0545 145.477 15
  85.0653 376.1 38
  86.0691 135.851 14
  105.0343 483.402 48
  106.0382 253.527 25
  112.1126 341.66 34
  113.1173 212.531 21
  130.1232 10000 999
  131.1266 5370.124 536
  168.0901 101.909 10
  183.081 210.29 21
  184.0846 329.793 33
  341.1943 877.178 88
//