ACCESSION: MSBNK-BGC_Munich-RP016403
RECORD_TITLE: Leu-Gly-Gly; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000i-9000000000-ae2c914abbd6aded4324
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0167 46 7
  76.0392 618 100
  84.0554 46 7
  86.0961 6152 999
  87.0531 70 11
  87.0995 326 52
  163.9966 38 6
//