ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007411
RECORD_TITLE: N-ALANYLALANINE; 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$NAME: N-ALANYLALANINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂N₂O₃
CH$EXACT_MASS: 160.08479
CH$SMILES: OC(=O)C([H])(C)NC(=O)C([H])(C)N
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
CH$LINK: CAS 1948-31-8
CH$LINK: INCHIKEY DEFJQIDDEAULHB-DMTCNVIQSA-N

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$SPLASH: splash10-0006-9000000000-653cca980d5323c940cf
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  14 2.57 26
  15 12.97 130
  16 1.08 11
  17 4.63 46
  18 32.28 323
  25 1.25 13
  26 6.8 68
  27 19.05 191
  28 42.89 429
  29 6.23 62
  30 3.68 37
  31 1.21 12
  32 2.07 21
  36 1.06 11
  38 2.42 24
  39 3.7 37
  40 10.3 103
  41 19.27 193
  42 33.15 332
  43 17.5 175
  44 99.99 999
  45 16.01 160
  51 1.12 11
  52 1.81 18
  53 2.32 23
  54 3.03 30
  55 9.09 91
  56 11.5 115
  57 2.46 25
  58 3.59 36
  60 1.44 14
  69 1.45 15
  70 3.7 37
  71 6 60
  72 1.22 12
  73 1.95 20
  74 1.75 18
  84 1.29 13
  88 1.48 15
  99 21.51 215
  100 1.41 14
  113 1 10
  114 1.38 14
  115 1.96 20
  117 2.14 21
  127 1.21 12
  142 3.7 37
  160 1.6 16
//