ACCESSION: MSBNK-Kazusa-KZ000157
RECORD_TITLE: L-Homocarnosine; GC-EI-TOF; MS; 3 TMS; BP:154
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05461_P000039

CH$NAME: L-Homocarnosine
CH$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$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 951.613 sec

MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udi-0920000000-e48ce78a12a5f4834686
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  82 46 46
  83 19 19
  84 26 26
  85 13 13
  86 11 11
  87 3 3
  88 1 1
  89 1 1
  92 1 1
  93 4 4
  94 1 1
  95 3 3
  96 5 5
  97 4 4
  98 11 11
  99 4 4
  100 80 80
  101 15 15
  102 7 7
  103 6 6
  104 1 1
  105 1 1
  108 1 1
  109 2 2
  110 9 9
  111 6 6
  112 18 18
  113 4 4
  114 2 2
  115 4 4
  116 2 2
  117 6 6
  118 2 2
  119 2 2
  120 1 1
  121 1 1
  123 2 2
  124 3 3
  125 4 4
  126 13 13
  127 3 3
  128 4 4
  129 1 1
  130 11 11
  131 14 14
  132 21 21
  133 14 14
  134 3 3
  135 2 2
  136 1 1
  137 2 2
  138 2 2
  139 6 6
  140 2 2
  141 3 3
  142 1 1
  143 1 1
  144 2 2
  146 1 1
  147 50 50
  148 9 9
  149 5 5
  150 4 4
  151 3 3
  152 2 2
  153 42 42
  154 999 999
  155 239 239
  156 60 60
  157 8 8
  158 3 3
  159 3 3
  160 3 3
  161 1 1
  163 2 2
  164 1 1
  165 2 2
  166 20 20
  167 7 7
  168 2 2
  169 1 1
  170 1 1
  172 1 1
  174 3 3
  180 2 2
  181 2 2
  182 10 10
  183 5 5
  184 2 2
  190 1 1
  193 1 1
  194 1 1
  197 1 1
  202 1 1
  203 4 4
  204 1 1
  211 2 2
  213 1 1
  218 49 49
  219 9 9
  220 4 4
  223 1 1
  224 1 1
  225 2 2
  226 13 13
  227 4 4
  228 2 2
  237 1 1
  238 34 34
  239 10 10
  240 4 4
  241 1 1
  252 1 1
  253 2 2
  254 179 179
  255 43 43
  256 17 17
  257 11 11
  258 2 2
  266 8 8
  267 2 2
  268 1 1
  328 4 4
  329 2 2
  330 1 1
  338 1 1
  356 13 13
  357 4 4
  358 2 2
  371 3 3
  372 1 1
//