ACCESSION: MSBNK-RIKEN-PR010174
RECORD_TITLE: L-Homocarnosine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Homocarnosine
CH$NAME: Homocarnosine
CH$NAME: gamma-Aminobutyryl histidine
CH$NAME: N-(4-Amino-1-oxobutyryl)histidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₆N₄O₃
CH$EXACT_MASS: 240.12224
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN
CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
CH$LINK: CAS 3650-73-5
CH$LINK: KEGG C00884
CH$LINK: NIKKAJI J14.557B
CH$LINK: PUBCHEM 4140
CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID50942461

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1911.1
AC$CHROMATOGRAPHY: RETENTION_TIME 498.688 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C19H40N4O3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 456.24082
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fk9-9710000000-32bfa6992d5a80f09a36
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  60 8 8
  61 7 7
  62 1 1
  63 2 2
  65 1 1
  66 3 3
  67 2 2
  69 2 2
  70 13 13
  71 7 7
  72 24 24
  73 999 999
  74 96 96
  75 73 73
  76 6 6
  77 26 26
  78 3 3
  79 15 15
  80 2 2
  81 28 28
  82 38 38
  83 15 15
  84 23 23
  85 12 12
  86 10 10
  87 3 3
  88 1 1
  89 1 1
  92 1 1
  93 1 1
  94 1 1
  95 1 1
  96 4 4
  97 3 3
  98 8 8
  99 3 3
  100 56 56
  101 10 10
  102 6 6
  103 4 4
  105 1 1
  107 1 1
  109 2 2
  110 6 6
  111 5 5
  112 13 13
  113 3 3
  114 1 1
  115 3 3
  116 2 2
  117 5 5
  118 1 1
  119 2 2
  120 1 1
  121 1 1
  123 2 2
  124 2 2
  125 3 3
  126 9 9
  127 2 2
  128 3 3
  129 1 1
  130 7 7
  131 9 9
  132 16 16
  133 11 11
  134 2 2
  135 2 2
  136 1 1
  137 1 1
  138 2 2
  139 5 5
  140 2 2
  141 1 1
  142 1 1
  144 2 2
  145 1 1
  146 1 1
  147 40 40
  148 6 6
  149 3 3
  150 3 3
  151 2 2
  152 1 1
  153 30 30
  154 668 668
  155 146 146
  156 38 38
  157 5 5
  158 2 2
  159 3 3
  160 3 3
  161 1 1
  163 2 2
  165 2 2
  166 15 15
  167 5 5
  168 2 2
  169 1 1
  170 1 1
  172 1 1
  174 2 2
  175 1 1
  180 1 1
  181 1 1
  182 5 5
  183 3 3
  184 1 1
  190 1 1
  203 3 3
  204 1 1
  211 1 1
  218 30 30
  219 5 5
  220 2 2
  221 1 1
  223 1 1
  225 2 2
  226 8 8
  227 3 3
  228 1 1
  238 23 23
  239 6 6
  240 3 3
  241 1 1
  252 1 1
  253 2 2
  254 111 111
  255 27 27
  256 11 11
  257 6 6
  258 1 1
  266 5 5
  267 1 1
  268 1 1
  281 1 1
  328 3 3
  329 1 1
  330 1 1
  355 1 1
  356 8 8
  357 2 2
  358 1 1
  371 3 3
  372 1 1
//