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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: SOLVENT A H2O (0.1% formate)
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile (0.1% formate)

MS$FOCUSED_ION: PRECURSOR_M/Z 301.18811
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0930000000-dd8f3cd5feda1a948c2e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  131.1189 8596 40
  171.0774 212740 999
  284.16 82658 388
//