ACCESSION: MSBNK-Kazusa-KZ000047
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_01562_P000202

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 2088.9
AC$CHROMATOGRAPHY: RETENTION_TIME 953.913 sec

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

PK$SPLASH: splash10-0udi-1920000000-a03e2c4f8b2c9d6a1635
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  82 68 68
  83 28 28
  84 39 39
  85 18 18
  86 16 16
  87 5 5
  88 1 1
  89 1 1
  92 1 1
  93 3 3
  94 1 1
  95 4 4
  96 7 7
  97 6 6
  98 15 15
  99 5 5
  100 98 98
  101 18 18
  102 8 8
  103 8 8
  104 1 1
  105 2 2
  107 1 1
  108 1 1
  109 3 3
  110 12 12
  111 8 8
  112 22 22
  113 5 5
  114 2 2
  115 5 5
  116 3 3
  117 7 7
  118 2 2
  119 2 2
  120 2 2
  121 2 2
  122 1 1
  123 3 3
  124 3 3
  125 5 5
  126 15 15
  127 3 3
  128 5 5
  129 2 2
  130 13 13
  131 15 15
  132 24 24
  133 16 16
  134 4 4
  135 3 3
  136 2 2
  137 2 2
  138 3 3
  139 8 8
  140 3 3
  141 2 2
  142 1 1
  143 1 1
  144 2 2
  146 2 2
  147 59 59
  148 10 10
  149 5 5
  150 5 5
  151 4 4
  152 2 2
  153 48 48
  154 999 999
  155 239 239
  156 57 57
  157 8 8
  158 3 3
  159 4 4
  160 3 3
  161 1 1
  163 2 2
  164 1 1
  165 3 3
  166 24 24
  167 9 9
  168 2 2
  169 1 1
  170 1 1
  172 1 1
  174 3 3
  175 1 1
  180 3 3
  181 3 3
  182 16 16
  183 6 6
  184 3 3
  185 1 1
  190 1 1
  192 1 1
  193 1 1
  194 1 1
  195 1 1
  197 1 1
  202 1 1
  203 5 5
  204 1 1
  211 3 3
  212 1 1
  213 1 1
  218 50 50
  219 10 10
  220 4 4
  223 1 1
  224 1 1
  225 3 3
  226 14 14
  227 5 5
  228 2 2
  237 1 1
  238 39 39
  239 11 11
  240 5 5
  241 1 1
  252 1 1
  253 3 3
  254 179 179
  255 44 44
  256 17 17
  257 11 11
  258 2 2
  259 1 1
  266 8 8
  267 2 2
  268 1 1
  328 5 5
  329 2 2
  330 1 1
  338 1 1
  355 1 1
  356 13 13
  357 4 4
  358 2 2
  371 3 3
  372 1 1
//