MassBank Record: MSJ00005



 Acetyl-Gln-Leu-amide; LC-ESI-ITTOF; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00005
RECORD_TITLE: Acetyl-Gln-Leu-amide; LC-ESI-ITTOF; MS; Positive
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_3 MS1 data
COMMENT: [MS2] MSJ00006

CH$NAME: Acetyl-Gln-Leu-amide CH$COMPOUND_CLASS: Non-Natural Product; Amide of dipeptides CH$FORMULA: C13H24N4O4 CH$EXACT_MASS: 300.17976 CH$SMILES: CC(C)CC(NC(=O)C(NC(C)=O)CCC(N)=O)C(N)=O CH$IUPAC: InChI=1S/C13H24N4O4/c1-7(2)6-10(12(15)20)17-13(21)9(16-8(3)18)4-5-11(14)19/h7,9-10H,4-6H2,1-3H3,(H2,14,19)(H2,15,20)(H,16,18)(H,17,21) CH$LINK: CHEMSPIDER 10441833 CH$LINK: PUBCHEM CID:23275745 CH$LINK: INCHIKEY XAUFHEFYRXIVAK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50904145
AC$INSTRUMENT: LCMS-ITTOF, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm or better AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min AC$CHROMATOGRAPHY: COLUMN_NAME Agilent Poroshell 120 EC-C18 (2.1 x 75 mm) AC$CHROMATOGRAPHY: FLOW_GRADIENT 10-70% acetonitrile for 8 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT H2O (0.1% formate)/acetonitrile (0.1% formate)
PK$SPLASH: splash10-0uk9-0009000000-8fe77ed103c2e94251cd PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 301.1843 2599312 999 302.1872 428165 165 323.1669 1984808 763 324.17 341726 131 339.1369 185439 71 //

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