Spectrum ET080302 for LID_265.1546_9.2

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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/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
ADEUTXKFSFCDGG-UHFFFAOYSA-N
C14H20N2O3
264.14739249999997
O=C(O)C1=CC=CC(=C1N=C(O)CN(CC)CC)C

Mass Spectral Metadata

NameValue
ET080302
2016.03.17 (Created 2015.09.25, modified 2016.02.03)
R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2016 Eawag, Duebendorf, Switzerland
Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
264.1474
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
30 (nominal)
17500
Atlantis T3 3um, 3x150mm, Waters with guard column
95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
300 uL/min
9.1 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 1.99.7
positive
0.7834204165852541
0.2573212819449824
265.1547
[M+H]+
2.49854141742842 ppm
-6.624999999758074E-4 Da