ACCESSION: MSBNK-Kazusa-KZ000009
RECORD_TITLE: 4-Methylumbelliferone; GC-EI-TOF; MS; 0 TMS; BP:233
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_01419_P000156

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: KEGG C03081
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2364.8
AC$CHROMATOGRAPHY: RETENTION_TIME 1058.83 sec

MS$FOCUSED_ION: BASE_PEAK 233
MS$FOCUSED_ION: DERIVATIVE_TYPE 0 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0f8a-2980000000-3aeee58378773e7d1219
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  82 8 8
  83 44 44
  84 7 7
  85 36 36
  86 20 20
  87 110 110
  88 132 132
  89 87 87
  90 31 31
  91 214 214
  92 24 24
  93 36 36
  94 20 20
  95 52 52
  96 7 7
  97 13 13
  98 11 11
  99 59 59
  100 9 9
  101 43 43
  102 548 548
  103 310 310
  104 31 31
  105 45 45
  106 8 8
  107 21 21
  108 4 4
  109 25 25
  110 4 4
  111 8 8
  112 1 1
  113 5 5
  114 4 4
  115 126 126
  116 27 27
  117 47 47
  118 14 14
  119 58 58
  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 14 14
  131 85 85
  132 14 14
  133 25 25
  134 7 7
  135 42 42
  136 8 8
  137 13 13
  138 2 2
  139 1 1
  141 2 2
  142 1 1
  143 8 8
  144 6 6
  145 46 46
  146 11 11
  147 86 86
  148 17 17
  149 85 85
  150 14 14
  151 36 36
  152 6 6
  153 2 2
  155 1 1
  157 3 3
  158 1 1
  159 39 39
  160 8 8
  161 51 51
  162 30 30
  163 39 39
  164 8 8
  165 269 269
  166 44 44
  167 14 14
  168 1 1
  169 1 1
  171 3 3
  172 1 1
  173 19 19
  174 9 9
  175 48 48
  176 13 13
  177 448 448
  178 87 87
  179 26 26
  180 3 3
  181 1 1
  185 3 3
  186 1 1
  187 6 6
  188 2 2
  189 72 72
  190 20 20
  191 10 10
  192 3 3
  193 2 2
  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 28 28
  204 15 15
  205 340 340
  206 80 80
  207 22 22
  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 7 7
  218 6 6
  219 14 14
  220 244 244
  221 62 62
  222 18 18
  223 3 3
  224 1 1
  231 2 2
  232 11 11
  233 999 999
  234 187 187
  235 53 53
  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 9 9
  248 682 682
  249 127 127
  250 34 34
  251 4 4
//