MassBank Record: MSBNK-Univ_Connecticut-CO000307
ACCESSION: MSBNK-Univ_Connecticut-CO000307
RECORD_TITLE: Noscapine; LC-ESI-QTOF; MS2; CE:20 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$NAME: Noscapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H23NO7
CH$EXACT_MASS: 413.14745
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: PUBCHEM
CID:275196
CH$LINK: INCHIKEY
AKNNEGZIBPJZJG-MSOLQXFVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 414.15539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0229-0095800000-2c1c0615cb0341b18dee
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
179.0705 421.724 42
206.0802 178.353 18
220.0957 10000 999
248.0894 108.057 11
323.0893 143.6 14
324.1013 142.657 14
350.0796 204.564 20
352.0977 131.285 13
353.1017 2458.95 246
365.1023 898.521 90
368.1159 117.262 12
378.1218 126.772 13
381.1184 145.92 15
383.1109 121.494 12
396.1104 2283.274 228
414.1509 9767.976 976
//