ACCESSION: MSBNK-BGC_Munich-RP016401
RECORD_TITLE: Leu-Gly-Gly; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-000b-5490000000-67d874106a862be84609
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  46.1351 52 1
  50.0362 60 1
  52.0626 66 1
  61.0756 70 2
  63.0549 36 1
  67.0169 44 1
  70.0045 36 1
  70.146 72 2
  73.0033 106 3
  76.0185 56 1
  76.04 86 2
  77.0836 42 1
  80.0924 44 1
  81.0784 72 2
  81.0916 54 1
  82.1351 56 1
  85.065 36 1
  86.0961 19204 581
  87.0295 56 1
  87.0427 60 1
  87.0995 1064 32
  94.0846 36 1
  97.1207 38 1
  99.0558 36 1
  99.0917 60 1
  101.14 42 1
  103.0272 40 1
  105.126 68 2
  112.0525 64 1
  114.1352 36 1
  117.0084 66 1
  117.1018 56 1
  118.0248 78 2
  119.0729 66 1
  120.0996 106 3
  121.157 76 2
  123.0265 102 3
  124.1407 48 1
  126.0288 46 1
  126.1345 38 1
  128.022 38 1
  128.0631 38 1
  128.1043 54 1
  128.9813 36 1
  130.1318 70 2
  130.142 52 1
  132.0604 52 1
  132.1464 62 1
  133.0615 132 3
  133.088 72 2
  133.9864 68 2
  134.0323 70 2
  134.9939 56 1
  139.022 44 1
  139.145 42 1
  140.0246 36 1
  142.0657 74 2
  143.0083 46 1
  143.1144 96 2
  144.0152 66 1
  144.0897 78 2
  145.0982 36 1
  148.014 66 1
  148.0616 60 1
  149.0102 48 1
  149.117 36 1
  155.0298 92 2
  155.0779 64 1
  157.0566 38 1
  157.0832 50 1
  157.1561 42 1
  158.0374 40 1
  160.0111 38 1
  160.0955 80 2
  161.0578 36 1
  162.0186 50 1
  163.0019 42 1
  163.0728 46 1
  164.0558 52 1
  165.0546 56 1
  166.0686 80 2
  168.1124 46 1
  171.1124 12754 386
  172.1166 810 24
  172.1417 56 1
  173.1174 72 2
  175.1214 50 1
  175.1544 42 1
  176.0346 38 1
  178.0455 54 1
  178.1439 78 2
  180.1337 66 1
  184.0217 50 1
  190.0491 66 1
  193.1384 48 1
  198.1181 54 1
  200.1615 54 1
  201.1234 854 25
  208.0251 40 1
  208.0957 110 3
  211.0319 68 2
  211.1068 74 2
  215.0096 76 2
  218.1474 398 12
  223.0369 42 1
  228.1327 222 6
  230.1137 48 1
  240.0977 66 1
  246.1449 33006 999
  248.1501 232 7
//