MassBank Record: RP016401



 Leu-Gly-Gly; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //