ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000164
RECORD_TITLE: MORACIN-C; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: MORACIN-C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₈O₄
CH$EXACT_MASS: 310.12051
CH$SMILES: CC(C)=CCc(c(O)3)c(O)cc(c3)c(o1)c([H])c(c2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3
CH$LINK: INCHIKEY ZTGHWUWBQNCCOH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70219182

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-08fr-0359000000-9f5599858c3313acc0a0
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  115 5.25 53
  116 2 20
  117 2.34 23
  118 2.35 24
  121 2.4 24
  123 3.2 32
  125 6.28 63
  126 2.51 25
  127 2.28 23
  128 1.6 16
  129 2.74 27
  130 1.66 17
  131 1.88 19
  132 2.86 29
  133 4.45 45
  134 2.57 26
  135 4.28 43
  137 4 40
  138 2.06 21
  139 3.08 31
  143 1.54 15
  147 1.94 19
  149 3.02 30
  152 1.48 15
  153 3.05 31
  157 1.59 16
  159 1.88 19
  161 1.77 18
  163 3.3 33
  165 1.94 19
  167 3.36 34
  171 1.76 18
  175 1.6 16
  179 3.14 31
  181 1.71 17
  185 2.11 21
  191 2.68 27
  192 1.71 17
  193 1.76 18
  195 1.94 19
  197 2.28 23
  198 1.42 14
  199 2.22 22
  201 1.86 19
  205 1.42 14
  213 1.71 17
  219 2.91 29
  225 1.88 19
  226 2.4 24
  227 2.45 25
  229 3.42 34
  233 1.42 14
  237 4.04 40
  238 2.05 21
  239 2.11 21
  242 4.5 45
  243 4.27 43
  244 1.65 17
  254 3.36 34
  255 55.29 553
  256 11.79 118
  257 11.4 114
  258 2.28 23
  265 1.71 17
  266 2.79 28
  267 5.36 54
  269 1.82 18
  271 1.79 18
  279 2.45 25
  281 3.53 35
  283 4.16 42
  285 2.85 29
  292 2.34 23
  293 20.58 206
  294 5.41 54
  295 9.46 95
  296 2.79 28
  297 7.75 78
  307 1.99 20
  308 24.51 245
  309 43.09 431
  310 83.71 837
  311 99.99 999
  312 21.77 218
  313 4.33 43
  314 2.05 21
  323 2.28 23
  351 4.33 43
  353 6.84 68
  354 1.88 19
//