MassBank of North America

Spectrum EA255513 for Cilastatin

Rating: ★★★★★

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00kb-9000000000-92b4d4d580bdc8669cd2
Submitter:
Eawag Team

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
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
InChIKey Create New Query Add to Query	DHSUYTOATWAVLW-WFVMDLQDSA-N
molecular formula Create New Query Add to Query	C16H26N2O5S
total exact mass Create New Query Add to Query	358.156242932
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C1CC1(C)C)=CCCCCSCC(N)C(=O)O

External Identifier	Value
cas Create New Query Add to Query	82009-34-5
kegg Create New Query Add to Query	D07698
pubchem cid Create New Query Add to Query	6435415
chemspider Create New Query Add to Query	4940183

Mass Spectral Metadata

Name	Value
resolution Create New Query Add to Query	30000
column Create New Query Add to Query	XBridge C18 3.5um, 2.1x50mm, Waters
accession Create New Query Add to Query	EA255513
date Create New Query Add to Query	2014.01.14
author Create New Query Add to Query	Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2012 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	358.1562
instrument Create New Query Add to Query	LTQ Orbitrap XL Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	90 % (nominal)
flow gradient Create New Query Add to Query	90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	5.2 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
deprofile Create New Query Add to Query	Spline
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.3.1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.3920258072706508
normalized entropy Create New Query Add to Query	0.7769043954713287
precursor m/z Create New Query Add to Query	359.1635
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.9849789858908276 ppm
mass error Create New Query Add to Query	-7.129319999990003E-4 Da