Spectrum NA000808 for Anabasine

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/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
MTXSIJUGVMTTMU-UHFFFAOYSA-N
C10H14N2
162.115698448
N=1C=CC=C(C1)C2NCCCC2

Mass Spectral Metadata

NameValue
NA000808
2019.07.31
Peaks with additional N2/O included
Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
CC BY
Copyright (C) 2019
162.1157
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
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
0.423 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
RMassBank 2.12.0
positive
0.3796025833526075
0.18255025483714876
163.123
[M+H]+
4.097815758654445 ppm
-6.68447999998989E-4 Da