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MassBank Record: CO000349

Poldine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000349
RECORD_TITLE: Poldine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001i-2900000000-44c4b09bf6248a8d801b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0705 256.709 26
  58.0659 1135.131 113
  59.0689 226.041 23
  67.0544 688.527 69
  68.0581 237.541 24
  77.0395 262.733 26
  78.0438 115.731 12
  84.0827 262.459 26
  85.0664 1335.022 133
  86.0696 407.722 41
  97.0894 180.175 18
  105.0347 2298.74 230
  106.0381 1095.153 109
  112.1133 287.924 29
  113.1167 141.292 14
  130.1234 10000 999
  131.1271 5383.352 538
  166.076 127.93 13
  167.0846 119.236 12
  184.0853 189.485 19
//

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