Spectrum VF-NPL-QEHF000217 for 6-Aminopenicillanic acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
C8H12N2O3S
216.056863244
O=C(O)C1N2C(=O)C(N)C2SC1(C)C
NGHVIOIJCVXTGV-ALEPSDHESA-N

Mass Spectral Metadata

NameValue
35HCD
120_16_POS_QEHF_60.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.781801858194505
0.5551794722461926
217.06410217285162
[M+H]+
3.3679965552180793 ppm
-7.310711483796695E-4 Da