Spectrum EQ302406 for Noscapine

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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
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
AKNNEGZIBPJZJG-UHFFFAOYSA-N
C22H23NO7
413.14745207600004
O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=C(OC)C=5OCOC5C=C4CCN3C

Mass Spectral Metadata

NameValue
EQ302406
2015.08.25
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
413.14745
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
90 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
5.4 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
4.401319651801332
0.8772322443540209
414.1547
[M+H]+
1.7434934338425605 ppm
-7.220760000450355E-4 Da