MassBank Record: RP016402



 Leu-Gly-Gly; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016402
RECORD_TITLE: Leu-Gly-Gly; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 164

CH$NAME: Leu-Gly-Gly CH$NAME: 2-[[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]acetate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H19N3O4 CH$EXACT_MASS: 245.1376 CH$SMILES: CC(C)C[C@H](N)C(=O)NCC(=O)NCC(O)=O CH$IUPAC: InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1 CH$LINK: CAS 471-10-3 CH$LINK: PUBCHEM CID:70910 CH$LINK: INCHIKEY VWHGTYCRDRBSFI-ZETCQYMHSA-N CH$LINK: CHEMSPIDER 64073
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.806 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 246.1445 MS$FOCUSED_ION: PRECURSOR_M/Z 246.1448 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000i-9000000000-fb56c7d1b3e198b2f5b4 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 52.0159 44 1 69.0699 164 3 76.0384 764 18 86.0961 41508 999 92.156 42 1 98.0968 92 2 119.0688 42 1 128.0495 58 1 133.0617 312 7 143.1174 394 9 171.1115 1288 30 172.1182 104 2 252.0375 62 1 //