ACCESSION: MSBNK-RIKEN-PR010104
RECORD_TITLE: 4-Methylumbelliferone; GC-EI-TOF; MS; 1 TMS; BP:233
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$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: Hymecromone
CH$NAME: 4-Methylumbelliferone
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.04734
CH$SMILES: Oc(c2)cc(O1)c(c2)C(C)=CC(=O)1
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: CHEBI 17224
CH$LINK: KEGG C03081
CH$LINK: NIKKAJI J3.914D
CH$LINK: PUBCHEM 5979
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8025670

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$CHROMATOGRAPHY: RETENTION_INDEX 2016
AC$CHROMATOGRAPHY: RETENTION_TIME 484.444 sec

MS$FOCUSED_ION: BASE_PEAK 233
MS$FOCUSED_ION: DERIVATIVE_FORM C13H16O3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 248.08687
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fna-9870000000-4e4875af7ba45d8e6b44
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  60 18 18
  61 64 64
  62 79 79
  63 184 184
  64 39 39
  65 184 184
  66 31 31
  67 111 111
  68 2 2
  69 43 43
  70 16 16
  71 23 23
  72 26 26
  73 924 924
  74 150 150
  75 260 260
  76 110 110
  77 434 434
  78 61 61
  79 99 99
  80 12 12
  81 19 19
  82 9 9
  83 44 44
  84 7 7
  85 37 37
  86 20 20
  87 122 122
  88 147 147
  89 85 85
  90 29 29
  91 206 206
  92 24 24
  93 39 39
  94 22 22
  95 60 60
  96 8 8
  97 12 12
  98 10 10
  99 60 60
  100 9 9
  101 40 40
  102 595 595
  103 314 314
  104 29 29
  105 46 46
  106 8 8
  107 21 21
  108 4 4
  109 26 26
  110 5 5
  111 8 8
  112 1 1
  113 4 4
  114 4 4
  115 125 125
  116 25 25
  117 48 48
  118 13 13
  119 54 54
  120 9 9
  121 24 24
  122 5 5
  123 11 11
  124 2 2
  125 4 4
  126 2 2
  127 10 10
  128 18 18
  129 35 35
  130 15 15
  131 88 88
  132 13 13
  133 25 25
  134 7 7
  135 44 44
  136 9 9
  137 13 13
  138 2 2
  139 1 1
  141 2 2
  143 8 8
  144 6 6
  145 50 50
  146 12 12
  147 86 86
  148 17 17
  149 94 94
  150 16 16
  151 41 41
  152 6 6
  153 2 2
  155 1 1
  157 3 3
  158 2 2
  159 42 42
  160 8 8
  161 53 53
  162 32 32
  163 40 40
  164 8 8
  165 292 292
  166 46 46
  167 15 15
  168 2 2
  169 1 1
  170 1 1
  171 3 3
  172 1 1
  173 20 20
  174 9 9
  175 49 49
  176 14 14
  177 518 518
  178 86 86
  179 27 27
  180 4 4
  181 1 1
  185 3 3
  186 1 1
  187 6 6
  188 2 2
  189 83 83
  190 22 22
  191 11 11
  192 3 3
  193 1 1
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  198 1 1
  199 1 1
  201 2 2
  202 2 2
  203 31 31
  204 15 15
  205 390 390
  206 80 80
  207 23 23
  208 3 3
  209 1 1
  210 1 1
  211 1 1
  212 1 1
  213 1 1
  214 1 1
  215 2 2
  216 2 2
  217 6 6
  218 6 6
  219 14 14
  220 283 283
  221 69 69
  222 19 19
  223 3 3
  231 2 2
  232 7 7
  233 999 999
  234 187 187
  235 57 57
  236 7 7
  237 1 1
  238 1 1
  239 1 1
  240 1 1
  241 1 1
  242 1 1
  243 1 1
  247 6 6
  248 837 837
  249 164 164
  250 47 47
  251 5 5
//