ACCESSION: MSBNK-Kazusa-KZ000102
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_01426_P000045

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 2349.6
AC$CHROMATOGRAPHY: RETENTION_TIME 1018.06 sec

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

PK$SPLASH: splash10-0ugj-2960000000-f6994262beea96fffc26
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  82 12 12
  83 62 62
  84 11 11
  85 53 53
  86 28 28
  87 159 159
  88 194 194
  89 126 126
  90 45 45
  91 302 302
  92 36 36
  93 54 54
  94 30 30
  95 74 74
  96 10 10
  97 19 19
  98 15 15
  99 87 87
  100 14 14
  101 63 63
  102 793 793
  103 475 475
  104 49 49
  105 70 70
  106 13 13
  107 32 32
  108 6 6
  109 38 38
  110 7 7
  111 12 12
  112 2 2
  113 7 7
  114 6 6
  115 201 201
  116 43 43
  117 76 76
  118 22 22
  119 90 90
  120 15 15
  121 38 38
  122 8 8
  123 19 19
  124 3 3
  125 6 6
  126 3 3
  127 16 16
  128 29 29
  129 56 56
  130 24 24
  131 139 139
  132 23 23
  133 40 40
  134 12 12
  135 69 69
  136 14 14
  137 21 21
  138 3 3
  139 2 2
  141 4 4
  142 1 1
  143 13 13
  144 10 10
  145 73 73
  146 18 18
  147 133 133
  148 26 26
  149 138 138
  150 23 23
  151 58 58
  152 9 9
  153 4 4
  155 1 1
  156 1 1
  157 4 4
  158 2 2
  159 61 61
  160 12 12
  161 78 78
  162 48 48
  163 62 62
  164 12 12
  165 421 421
  166 71 71
  167 23 23
  168 3 3
  169 2 2
  170 1 1
  171 5 5
  172 2 2
  173 30 30
  174 15 15
  175 78 78
  176 21 21
  177 747 747
  178 143 143
  179 45 45
  180 6 6
  181 2 2
  185 5 5
  186 2 2
  187 10 10
  188 4 4
  189 118 118
  190 33 33
  191 16 16
  192 4 4
  193 2 2
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  198 1 1
  199 1 1
  201 3 3
  202 3 3
  203 43 43
  204 22 22
  205 514 514
  206 113 113
  207 33 33
  208 5 5
  209 2 2
  210 1 1
  211 1 1
  212 1 1
  213 2 2
  214 1 1
  215 3 3
  216 2 2
  217 8 8
  218 8 8
  219 17 17
  220 305 305
  221 68 68
  222 20 20
  223 3 3
  231 2 2
  232 10 10
  233 999 999
  234 203 203
  235 61 61
  236 8 8
  237 1 1
  238 1 1
  239 1 1
  240 2 2
  241 1 1
  242 1 1
  243 1 1
  247 15 15
  248 831 831
  249 181 181
  250 53 53
  251 7 7
  252 1 1
//