MassBank of North America

Spectrum VF-NPL-LTQ000090 for 6-Aminopenicillanic acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0r00-0900000000-9a0a89bd30b26ebbeb74
Submitter:
Arpana Vaniya

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.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Peptides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	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
molecular formula Create New Query Add to Query	C8H12N2O3S
total exact mass Create New Query Add to Query	216.056863244
SMILES Create New Query Add to Query	O=C(O)C1N2C(=O)C(N)C2SC1(C)C
InChIKey Create New Query Add to Query	NGHVIOIJCVXTGV-ALEPSDHESA-N

Mass Spectral Metadata

Name	Value
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	120_16_POS_iTree_02.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
spectral entropy Create New Query Add to Query	1.798069621354863
normalized entropy Create New Query Add to Query	0.9240249978796694
precursor m/z Create New Query Add to Query	216.94023005167642
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	8715.040116008231 ppm
mass error Create New Query Add to Query	1.8906428076764143 Da