Ochratoxin A

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Systematic / IUPAC Name: N-[(5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalanine

ID: Reference528

Other Names: (R)-N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl]-3-phenylalanine ;
L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl], (R)- ;
Phenylalanine-ochratoxin A

Formula: C20H18ClNO6

Class: Natural Toxins

Spectral Data

Ochratoxin A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 3
No. of Spectra 5548
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7, MS8
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 10/11/2016 1:16:18 PM
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Identificators

InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1
InChI Key RWQKHEORZBHNRI-INHVJJQHSA-N
Canonical SMILES O=C(O)C(NC(=O)c1c(O)c2c(c(Cl)c1)CC(OC2=O)C)Cc3ccccc3
CAS 303479
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Other Names (R)-N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl]-3-phenylalanine ;
L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl], (R)- ;
Phenylalanine-ochratoxin A

In Other Databases

Wikipedia Ochratoxin A
ChemSpider 8979
ChemIDPlus 000303479
PubChem 9344