MassBank MassBank Search Contents Download

MassBank Record: CO000387

Reserpine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000387
RECORD_TITLE: Reserpine; 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$NAME: Reserpine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.27338
CH$SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
CH$LINK: PUBCHEM CID:5052
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30925499

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$FOCUSED_ION: PRECURSOR_M/Z 609.28132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000009000-ed4716b519bb3cd3eaa8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  195.0642 168.201 17
  397.2097 408.438 41
  609.2715 10000 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze