ACCESSION: JP000255
RECORD_TITLE: N-ACETYL-ALANYL-VALYL-ALANINE METHYL ESTER; FD-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$NAME: N-ACETYL-ALANYL-VALYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₅N₃O₅
CH$EXACT_MASS: 315.17942
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(C(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C14H25N3O5/c1-7(2)11(13(20)16-9(4)14(21)22-6)17-12(19)8(3)15-10(5)18/h7-9,11H,1-6H3,(H,15,18)(H,16,20)(H,17,19)/t8-,9-,11+/m0/s1
CH$LINK: INCHIKEY VDUCHUWLAWWFIX-ATZCPNFKSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-2429001000-3cc4af640099e8fc9339
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53 14.73 147
  60 4.29 43
  71 1.84 18
  85 51.53 515
  113 8.58 86
  130 19.63 196
  149 17.79 178
  150 22.08 221
  173 7.36 74
  185 52.76 528
  196 4.9 49
  229 28.22 282
  230 11.65 117
  237 17.79 178
  242 6.74 67
  281 6.13 61
  303 6.13 61
  310 8.58 86
  313 9.81 98
  314 5.52 55
  315 73.61 736
  316 99.99 999
  317 57.66 577
  318 7.36 74
  329 15.95 160
  330 5.52 55
  345 8.58 86
  434 9.81 98
  500 9.81 98
  630 9.81 98
  631 20.85 209
  645 9.2 92
//