MassBank Record: JP002588



 N-ACETYL-ALANYL-VALYL-LEUCYL-ALANINE METHYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002588
RECORD_TITLE: N-ACETYL-ALANYL-VALYL-LEUCYL-ALANINE METHYL ESTER; 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$NAME: N-ACETYL-ALANYL-VALYL-LEUCYL-ALANINE METHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H36N4O6 CH$EXACT_MASS: 428.26348 CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(C(C)C)NC(=O)C([H])(C)NC(C)=O CH$IUPAC: InChI=1S/C20H36N4O6/c1-10(2)9-15(18(27)22-13(6)20(29)30-8)23-19(28)16(11(3)4)24-17(26)12(5)21-14(7)25/h10-13,15-16H,9H2,1-8H3,(H,21,25)(H,22,27)(H,23,28)(H,24,26)/t12-,13-,15-,16+/m0/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$SPLASH: splash10-0076-9210000000-591c64cd7070bbbc0865 PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 14 2.89 29 15 9.89 99 25 1.04 10 26 3.39 34 27 12.02 120 28 6.55 66 29 9.85 99 30 9.62 96 31 3.16 32 37 1.58 16 38 3.12 31 39 12.87 129 40 4.7 47 41 26.7 267 42 13.64 136 43 26.74 267 44 63.72 637 45 2.98 30 50 1.9 19 51 3.16 32 52 1.99 20 53 3.03 30 54 4.34 43 55 18.29 183 56 8.9 89 57 15.31 153 58 2.48 25 59 2.89 29 60 1.13 11 65 2.48 25 66 1.17 12 67 2.3 23 68 2.98 30 69 9.94 99 70 10.16 102 71 11.61 116 72 99.99 999 73 5.87 59 74 1.4 14 76 1.13 11 77 3.25 33 78 4.34 43 79 3.34 33 80 2.08 21 81 3.43 34 82 3.52 35 83 6.32 63 84 4.74 47 85 6.78 68 86 60.52 605 87 6.69 67 91 7.74 77 92 1.13 11 93 1.45 15 94 1.17 12 95 3.21 32 96 2.89 29 97 5.47 55 98 4.65 47 99 3.61 36 100 2.39 24 101 1.4 14 102 3.34 33 103 3.34 33 104 4.97 50 105 17.44 174 106 2.44 24 107 1.58 16 109 2.08 21 110 1.54 15 111 2.67 27 112 4.52 45 113 2.67 27 114 6.78 68 115 3.84 38 116 1.63 16 117 4.97 50 118 6.46 65 119 1.99 20 123 1.9 19 125 1.81 18 126 1.45 15 127 3.93 39 128 2.48 25 131 3.03 30 135 1.08 11 137 1.13 11 139 1.13 11 140 1.22 12 141 3.61 36 142 1.67 17 143 2.21 22 144 1.31 13 145 1.54 15 150 1.58 16 152 2.08 21 154 1.17 12 155 1.54 15 156 1.45 15 157 1.31 13 158 3.43 34 159 1.76 18 165 1.4 14 167 4.43 44 171 1.04 10 173 1.08 11 179 1.08 11 181 1.45 15 182 1.45 15 183 2.71 27 184 1.26 13 185 6.96 70 186 4.88 49 187 1.58 16 189 1.08 11 195 1.08 11 197 2.35 24 201 1.49 15 211 3.75 38 212 1.22 12 213 28.41 284 214 4.02 40 215 1.81 18 219 2.03 20 221 1.13 11 223 1.72 17 237 1.67 17 239 1.13 11 257 1.04 10 267 1.31 13 279 2.26 23 282 1.31 13 297 1.22 12 298 19.38 194 299 6.19 62 300 1.94 19 326 2.48 25 342 1.04 10 372 4.07 41 397 1.31 13 428 0.44 4 //