MassBank Record: MSBNK-Univ_Connecticut-CO000350
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
//