ACCESSION: MSBNK-RIKEN-PR010105
RECORD_TITLE: Chalcone; GC-EI-TOF; MS; 1 MEOX; BP:77
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$NAME: Chalcone
CH$NAME: Benzylideneacetophenone
CH$NAME: 1,3-Diphenyl-2-propen-1-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₂O
CH$EXACT_MASS: 208.08882
CH$SMILES: O=C(C=Cc(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
CH$LINK: CAS 94-41-7
CH$LINK: KEGG C01484
CH$LINK: NIKKAJI J4.699J
CH$LINK: PUBCHEM 4654
CH$LINK: INCHIKEY DQFBYFPFKXHELB-VAWYXSNFSA-N
CH$LINK: COMPTOX DTXSID20873536

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$CHROMATOGRAPHY: RETENTION_INDEX 1990.6
AC$CHROMATOGRAPHY: RETENTION_TIME 479.494 sec

MS$FOCUSED_ION: BASE_PEAK 77
MS$FOCUSED_ION: DERIVATIVE_FORM C16H15NO
MS$FOCUSED_ION: DERIVATIVE_MASS 237.11536
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 MEOX
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0kdi-8970000000-e9d06e2f2c7c54d30af4
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  60 1 1
  61 10 10
  62 40 40
  63 125 125
  64 29 29
  65 50 50
  66 4 4
  70 2 2
  73 6 6
  74 71 71
  75 76 76
  76 218 218
  77 999 999
  78 133 133
  79 13 13
  80 1 1
  81 6 6
  82 26 26
  83 9 9
  84 1 1
  85 2 2
  86 11 11
  87 21 21
  88 40 40
  89 104 104
  90 38 38
  91 148 148
  92 13 13
  93 5 5
  94 13 13
  95 16 16
  96 5 5
  97 2 2
  98 7 7
  99 7 7
  100 7 7
  101 71 71
  102 369 369
  103 455 455
  104 160 160
  105 45 45
  106 3 3
  107 1 1
  108 2 2
  109 1 1
  110 3 3
  111 3 3
  112 1 1
  113 12 12
  114 9 9
  115 42 42
  116 8 8
  117 3 3
  118 4 4
  119 22 22
  120 2 2
  121 37 37
  122 4 4
  123 1 1
  125 1 1
  126 7 7
  127 9 9
  128 428 428
  129 71 71
  130 14 14
  131 1 1
  133 5 5
  134 21 21
  135 2 2
  137 2 2
  138 1 1
  139 12 12
  140 3 3
  141 1 1
  144 2 2
  145 2 2
  150 7 7
  151 12 12
  152 17 17
  153 5 5
  154 1 1
  160 10 10
  161 2 2
  162 3 3
  163 12 12
  164 12 12
  165 77 77
  166 14 14
  167 5 5
  174 1 1
  175 3 3
  176 20 20
  177 15 15
  178 56 56
  179 30 30
  180 9 9
  181 1 1
  186 1 1
  187 6 6
  188 6 6
  189 55 55
  190 33 33
  191 56 56
  192 12 12
  193 6 6
  194 2 2
  201 2 2
  202 6 6
  203 19 19
  204 148 148
  205 218 218
  206 701 701
  207 128 128
  208 12 12
  209 1 1
  217 1 1
  218 2 2
  219 1 1
  220 12 12
  221 9 9
  222 2 2
  235 2 2
  236 480 480
  237 187 187
  238 27 27
  239 2 2
//