ACCESSION: MSBNK-BS-BS003075
RECORD_TITLE: Rutin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.13)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0010009000-f94b0edacf4c3bc9c9e3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  607.1312 102 102
  608.1344 34 34
  609.1481 999 999
  609.9291 1 1
  610.1510 327 327
  611.1523 89 89
  612.1548 18 18
  677.1328 26 26
  678.1368 3 3
  708.0631 22 22
  709.0658 5 5
  1217.2965 28 28
  1218.2998 17 17
  1219.3119 104 104
  1220.3167 61 61
  1221.3184 25 25
  1222.3196 5 5
//