ACCESSION: MSBNK-BS-BS003076
RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Rutin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.1534
CH$SMILES: C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)OC([C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC3=C(OC4=C(C(=C(C(=C4C3=O)O[H])[H])O[H])[H])C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])O[H])O[H])O[H])([H])[H])O[H])O[H])O[H])([H])([H])[H]
CH$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$LINK: CAS 153-18-4
CH$LINK: COMPTOX DTXSID3022326
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N
CH$LINK: PUBCHEM CID:5280805

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8761-3005.4
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 295.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 609.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0049001000-8327d9d15b0d22a0c968
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  178.998 5 5
  227.034 5 5
  241.014 14 14
  242.021 19 19
  243.027 11 11
  245.009 11 11
  246.012 4 4
  255.029 15 15
  256.032 4 4
  270.016 136 136
  271.022 113 113
  272.026 28 28
  273.003 5 5
  273.035 6 6
  283.023 6 6
  285.039 4 4
  298.010 122 122
  299.018 260 260
  300.026 999 999
  301.033 504 504
  302.036 59 59
  303.039 7 7
  311.018 4 4
  313.034 10 10
  341.028 11 11
  342.030 4 4
  343.044 10 10
  579.132 6 6
  607.126 20 20
  608.131 12 12
  609.142 151 151
  610.145 34 34
  611.147 10 10
//