Spectrum NA002380 for Yohimbine

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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/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
BLGXFZZNTVWLAY-SCYLSFHTSA-N
C21H26N2O3
354.19434269199996
O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12

Mass Spectral Metadata

NameValue
NA002380
2020.02.21
Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
CC0
Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
354.1943
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
loess on assigned fragments and MS1
15% (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
6.524 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.14.1
positive
0.01471089858344931
0.021223340433362797
355.2016
[M+H]+
2.0064436646094572 ppm
-7.126919999791426E-4 Da