ACCESSION: MSBNK-Kazusa-KZ000103
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_04992_P000058

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1057.61 sec

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

PK$SPLASH: splash10-0f89-2960000000-1ab50bc14647991bd5d2
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  82 6 6
  83 50 50
  84 8 8
  85 29 29
  86 13 13
  87 143 143
  88 155 155
  89 87 87
  90 34 34
  91 253 253
  92 24 24
  93 34 34
  94 28 28
  95 47 47
  96 8 8
  97 21 21
  98 19 19
  99 67 67
  100 8 8
  101 51 51
  102 532 532
  103 348 348
  104 36 36
  105 64 64
  106 10 10
  107 21 21
  108 5 5
  109 29 29
  110 5 5
  111 11 11
  112 4 4
  113 6 6
  114 6 6
  115 148 148
  116 28 28
  117 54 54
  118 19 19
  119 65 65
  120 12 12
  121 25 25
  122 5 5
  123 11 11
  124 2 2
  125 6 6
  126 4 4
  127 7 7
  128 24 24
  129 50 50
  130 21 21
  131 97 97
  132 13 13
  133 27 27
  134 7 7
  135 53 53
  136 7 7
  137 16 16
  138 2 2
  139 3 3
  140 1 1
  141 3 3
  142 2 2
  143 13 13
  144 8 8
  145 53 53
  146 13 13
  147 107 107
  148 21 21
  149 116 116
  150 14 14
  151 40 40
  152 2 2
  153 2 2
  155 3 3
  157 6 6
  159 44 44
  160 5 5
  161 53 53
  162 27 27
  163 45 45
  164 11 11
  165 310 310
  166 56 56
  167 19 19
  168 3 3
  169 1 1
  171 5 5
  172 3 3
  173 23 23
  174 11 11
  175 48 48
  176 14 14
  177 488 488
  178 75 75
  179 17 17
  180 5 5
  181 1 1
  185 5 5
  186 3 3
  187 7 7
  188 4 4
  189 83 83
  190 24 24
  191 6 6
  192 3 3
  193 2 2
  194 1 1
  195 2 2
  197 1 1
  198 1 1
  199 2 2
  200 2 2
  201 3 3
  202 1 1
  203 32 32
  204 11 11
  205 379 379
  206 63 63
  207 15 15
  208 1 1
  209 2 2
  210 1 1
  211 1 1
  213 1 1
  214 3 3
  215 3 3
  216 2 2
  217 5 5
  218 4 4
  219 18 18
  220 290 290
  221 52 52
  222 12 12
  223 3 3
  224 1 1
  225 1 1
  226 1 1
  231 2 2
  232 16 16
  233 999 999
  234 167 167
  235 58 58
  236 4 4
  237 2 2
  238 2 2
  239 1 1
  240 3 3
  241 1 1
  243 2 2
  246 1 1
  247 7 7
  248 286 286
  249 67 67
  251 2 2
  255 1 1
  269 1 1
  312 1 1
//