Spectrum AC000680 for Mycophenolic acid

CLEAN

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
Natural Product; Fungal metabolite
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
HPNSFSBZBAHARI-RUDMXATFSA-N
C17H20O6
320.12598835999995
O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O

Mass Spectral Metadata

NameValue
AC000680
2017.07.07
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
CONFIDENCE isolated standard
320.12598
Q-Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
MS2
ESI
3.9 kV
HCD
55(NCE)
17500
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
0.3 mL min-1
3.36
1049
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
negative
2.852759327348398
0.8561177198569973
319.1192
[M-H]-
1.5280810431246659 ppm
4.8764000001710883E-4 Da