Spectrum KW100604 for 11-aminoundecanoicacid

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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/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)
GUOSQNAUYHMCRU-UHFFFAOYSA-N
C11H23NO2
201.172878976
O=C(O)CCCCCCCCCCN

Mass Spectral Metadata

NameValue
KW100604
Copyright (C) 2017 KWR watercycle research institute
2017.03.12
Erik Emke, Andrea Brunner, KWR
CC BY
201.1729
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
65 eV FT-MS
30000
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
9.922 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
0.23064923866888748
0.12872779110706095
202.1802
[M+H]+
3.2098889999094085 ppm
-6.489759999794842E-4 Da