Spectrum NA003047 for Papaverin

Rating: (*)★(*)★(*)★(*)★(*)★

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/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
XQYZDYMELSJDRZ-UHFFFAOYSA-N
C20H21NO4
339.14705815200006
N=1C=CC=2C=C(OC)C(OC)=CC2C1CC3=CC=C(OC)C(OC)=C3

Mass Spectral Metadata

NameValue
NA003047
2020.02.22
Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
CC0
LC-ESI-ITFT
MS2
ESI
HCD
75% (nominal)
15000
Kinetex Evo C18 2.6 um 50 x 2.1 mm
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
300 uL/min
Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
339.1471
LTQ Orbitrap XL Thermo Scientific
7.588 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.14.1
positive
3.3577438802891297
0.7407987150334348
340.1543
[M+H]+
2.140652051374355 ppm
-7.281520000788078E-4 Da