MassBank Record: MSBNK-Univ_Connecticut-CO000348
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
//