MassBank Record: JP000113



 N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000113
RECORD_TITLE: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H23N3O5S CH$EXACT_MASS: 333.13584 CH$SMILES: CCOC(=O)CNC(=O)C([H])(CCSC)NC(=O)CNC(C)=O CH$IUPAC: InChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1
AC$INSTRUMENT: HITACHI RMU-6M AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ue9-9710000000-368e3799f2da4e1f6994 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 15 4 40 26 1.2 12 27 6.7 67 28 0.95 10 29 11.2 112 30 62.6 626 31 3.2 32 39 0.32 3 40 1.3 13 41 8.6 86 42 5.1 51 43 2.17 22 44 3.8 38 45 2.8 28 46 1.5 15 47 0.32 3 48 1.8 18 55 6.9 69 56 39.4 394 57 1.01 10 58 3 30 59 1.7 17 60 1.8 18 61 2.9 29 62 1.9 19 63 2.2 22 67 2.3 23 68 0.27 3 69 3.4 34 70 2.9 29 71 3.6 36 72 1.42 14 73 7.7 77 74 4.4 44 75 3.6 36 76 0.23 2 77 1.1 11 79 1.1 11 81 2.1 21 82 0.18 2 83 3.5 35 84 2.8 28 85 4.9 49 86 0.27 3 87 2.4 24 88 3.6 36 90 1.7 17 91 0.12 1 96 2 20 97 2.4 24 98 3.4 34 99 0.56 6 100 12.7 127 101 1.7 17 102 3.2 32 103 0.14 1 104 99.99 999 105 7.3 73 106 2.8 28 109 0.12 1 110 1.2 12 111 1.7 17 112 2.9 29 113 0.34 3 114 13.3 133 115 2.7 27 116 2 20 117 0.11 1 125 1.2 12 127 2.3 23 128 1.7 17 130 0.17 2 131 1.5 15 138 1.6 16 139 1.7 17 141 0.12 1 143 2.9 29 149 1.4 14 156 8 80 157 0.22 2 158 3.6 36 159 3.4 34 160 5.2 52 162 0.54 5 169 6.4 64 170 1 10 171 1 10 173 0.32 3 185 1.3 13 186 1.5 15 187 2.2 22 189 0.12 1 202 1.9 19 203 1.8 18 213 1.7 17 217 0.14 1 219 1.3 13 224 3.6 36 230 2.6 26 231 0.49 5 232 1.2 12 241 2 20 254 1.4 14 259 5.18 52 260 8.6 86 261 1.9 19 272 2.3 23 288 0.33 3 289 1 10 319 1.2 12 333 5.1 51 334 1.4 14 //