Spectrum AU596204 for Aflatoxin B1

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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
Natural Product; Fungal metabolite
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
OQIQSTLJSLGHID-UHFFFAOYSA-N
C17H12O6
312.06338810399996
O=C1OC2=C(C(OC)=CC=3OC4OC=CC4C32)C5=C1C(=O)CC5

Mass Spectral Metadata

NameValue
CC BY
AU596204
2020.04.11
Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
Copyright (C) 2020 Department of Chemistry, University of Athens
312.0634
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
50 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
6.785 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.8.0
positive
3.3807570680351406
0.7715053672389974
313.0707
[M+H]+
2.1020938719827575 ppm
-6.581039999673521E-4 Da