ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000631
RECORD_TITLE: RUTIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKATORI M, DEPT. OF CHEMISTRY, FAC. OF EDUC., FUKUSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: RUTIN
CH$NAME: QUERCETIN RUTINOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.15338
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N

AC$INSTRUMENT: JEOL JMS-06-H
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0zfr-9102000000-761d2c65d74d1233f6ab
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  26 4.3 43
  27 20.3 203
  28 49.4 494
  29 3.11 31
  30 3.8 38
  31 18.7 187
  32 1.5 15
  36 0.17 2
  38 2.7 27
  39 20.7 207
  40 4.9 49
  41 2.49 25
  42 17.4 174
  43 60.2 602
  44 17.4 174
  45 2.49 25
  47 2.9 29
  50 3.2 32
  51 7.1 71
  52 0.43 4
  53 12.4 124
  54 2.6 26
  55 27 270
  56 1.29 13
  57 37.3 373
  58 12.9 129
  59 7.6 76
  60 8.34 83
  61 12 120
  63 4.6 46
  65 3.5 35
  66 0.12 1
  67 7.3 73
  68 4.6 46
  69 29.9 299
  70 1.05 11
  71 18.7 187
  72 6.1 61
  73 36.5 365
  74 0.71 7
  75 5.7 57
  76 2 20
  77 2.8 28
  79 0.17 2
  80 2.4 24
  81 7.7 77
  82 2.2 22
  83 0.21 2
  84 2.2 22
  85 21.6 216
  86 5.6 56
  87 0.69 7
  89 2.1 21
  91 3 30
  95 1.1 11
  96 0.46 5
  97 8 80
  98 7.2 72
  99 5.6 56
  100 0.21 2
  101 1.7 17
  102 5.6 56
  103 1.7 17
  108 0.44 4
  109 8.6 86
  110 6.4 64
  111 1.8 18
  113 0.81 8
  114 2.8 28
  115 4.4 44
  121 4.4 44
  123 0.23 2
  124 1.4 14
  126 6.2 62
  127 6.3 63
  128 2.32 23
  129 6.7 67
  136 3.9 39
  137 16.6 166
  142 0.54 5
  144 7.6 76
  145 2.3 23
  147 4.9 49
  149 0.69 7
  150 2.3 23
  151 1.2 12
  153 11.6 116
  173 0.13 1
  200 1.1 11
  217 1.2 12
  228 3.5 35
  229 0.51 5
  245 4.6 46
  257 2 20
  273 7.4 74
  274 0.6 6
  285 2.1 21
  286 9.1 91
  301 19.1 191
  302 99.99 999
  303 20.7 207
  304 1.7 17
  316 4.6 46
//