MassBank of North America

Spectrum VF-NPL-LTQ006144 for 7-Aminocephalosporanic Acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-002f-0090000000-8b97659571b468d4fc46
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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        Amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
molecular formula Create New Query Add to Query	C10H12N2O5S
total exact mass Create New Query Add to Query	272.046692484
SMILES Create New Query Add to Query	O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2N
InChIKey Create New Query Add to Query	HSHGZXNAXBPPDL-HZGVNTEJSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C1_208_p1_G11_POS_iTree_05.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
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
spectral entropy Create New Query Add to Query	1.6869744048721937
normalized entropy Create New Query Add to Query	0.7035229703353457
precursor m/z Create New Query Add to Query	273.0496139526367
precursor type Create New Query Add to Query	M+H
mass accuracy Create New Query Add to Query	18.48942868002707 ppm
mass error Create New Query Add to Query	-0.005048531363286202 Da