Spectrum NA000545 for Retrorsine

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/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
BCJMNZRQJAVDLD-CQRYIUNCSA-N
C18H25NO6
351.16818751999995
O=C1OC2CCN3CC=C(COC(=O)C(O)(CO)C(C)CC1=CC)C32

Mass Spectral Metadata

NameValue
NA000545
2019.02.28
Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
CC BY
Copyright (C) 2019
351.1682
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
60 % (nominal)
15000
Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
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 at 32 min
300 uL/min
2.526 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 2.11.0
positive
2.430265894374182
0.8577772300390384
352.1755
[M+H]+
1.8670236854848037 ppm
-6.575199999474535E-4 Da