Spectrum PS085611 for Maritimein

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
448.1
C21H20O11
448.10056146
O=C1C(OC2=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC=C12)=CC4=CC=C(O)C(O)=C4
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
SYRURBPRFQUYQS-RHEJLWEFSA-N

Mass Spectral Metadata

NameValue
PS085611
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
50
Q
CENTROID
[M-H]-
MS2
negative
1.0127792684440928
0.629275140482042
447.38
[M-H]-
640.8747373597195 ppm
0.2867145399999913 Da