MassBank Record: JP000631



 RUTIN; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
AC$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 //