ACCESSION: MSBNK-Kazusa-KZ000104
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_04996_P000055

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 1056.04 sec

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

PK$SPLASH: splash10-0faj-2970000000-4b2dc64a826d132a7ac2
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  82 13 13
  83 63 63
  84 14 14
  85 45 45
  86 21 21
  87 180 180
  88 156 156
  89 95 95
  90 34 34
  91 232 232
  92 28 28
  93 43 43
  94 24 24
  95 64 64
  96 11 11
  97 26 26
  98 17 17
  99 68 68
  100 11 11
  101 54 54
  102 580 580
  103 336 336
  104 34 34
  105 53 53
  106 9 9
  107 25 25
  108 5 5
  109 30 30
  110 7 7
  111 13 13
  112 3 3
  113 6 6
  114 5 5
  115 150 150
  116 32 32
  117 54 54
  118 15 15
  119 65 65
  120 11 11
  121 28 28
  122 6 6
  123 14 14
  124 3 3
  125 6 6
  126 3 3
  127 12 12
  128 22 22
  129 47 47
  130 19 19
  131 97 97
  132 16 16
  133 29 29
  134 8 8
  135 53 53
  136 10 10
  137 15 15
  138 2 2
  139 2 2
  140 1 1
  141 3 3
  142 1 1
  143 21 21
  144 8 8
  145 53 53
  146 12 12
  147 97 97
  148 21 21
  149 103 103
  150 17 17
  151 43 43
  152 7 7
  153 3 3
  154 1 1
  155 1 1
  157 6 6
  158 2 2
  159 46 46
  160 9 9
  161 59 59
  162 34 34
  163 45 45
  164 9 9
  165 324 324
  166 55 55
  167 17 17
  168 2 2
  169 2 2
  170 1 1
  171 6 6
  172 2 2
  173 21 21
  174 10 10
  175 52 52
  176 16 16
  177 510 510
  178 94 94
  179 29 29
  180 4 4
  181 1 1
  185 5 5
  186 2 2
  187 7 7
  188 3 3
  189 86 86
  190 25 25
  191 13 13
  192 3 3
  193 2 2
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  198 1 1
  199 3 3
  200 1 1
  201 3 3
  202 2 2
  203 29 29
  204 16 16
  205 363 363
  206 80 80
  207 23 23
  208 4 4
  209 2 2
  210 1 1
  211 2 2
  212 2 2
  213 4 4
  214 2 2
  215 3 3
  216 2 2
  217 10 10
  218 7 7
  219 16 16
  220 275 275
  221 69 69
  222 20 20
  223 3 3
  224 1 1
  227 1 1
  230 1 1
  231 3 3
  232 14 14
  233 999 999
  234 178 178
  235 56 56
  236 8 8
  237 2 2
  238 1 1
  239 2 2
  240 2 2
  241 3 3
  242 1 1
  243 1 1
  244 1 1
  246 1 1
  247 11 11
  248 648 648
  249 131 131
  250 36 36
  251 5 5
  255 1 1
  269 3 3
  312 2 2
//