Spectrum PT211310 for zearalenone

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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
Zearalenone
318.36
C18H22O5
318.146723804
O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
MBMQEIFVQACCCH-QBODLPLBSA-N

Mass Spectral Metadata

NameValue
PT211310
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
1.9999373471727846
0.8685617540293683
317.13892
[M-H]-
1.664267507755725 ppm
-5.278040000007422E-4 Da