ACCESSION: MSBNK-Univ_Connecticut-CO000350
RECORD_TITLE: Poldine; 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$NAME: Poldine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-053r-6900000000-0c5fac6339f54e54c1a2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0345 417.864 42
  57.071 764.887 76
  58.066 3135.181 313
  59.0689 622.177 62
  67.0544 2136.893 213
  68.0574 671.8 67
  69.0682 204.141 20
  71.0731 166.29 17
  77.04 2336.756 233
  78.0427 761.807 76
  82.0665 295.072 29
  83.0693 135.969 14
  84.0816 934.292 93
  85.067 2857.632 285
  86.0698 848.392 85
  95.0509 694.045 69
  96.0558 315.024 31
  97.0892 562.286 56
  98.0926 197.433 20
  105.035 5160.849 516
  106.0382 2539.014 254
  112.1132 360.027 36
  113.1174 189.562 19
  115.0986 143.771 14
  128.1088 113.963 11
  130.1235 10000 999
  131.1267 5746.064 574
  165.0703 437.372 44
  166.074 745.038 74
  167.0828 100.513 10
//