ACCESSION: MSBNK-Fiocruz-FIO00826
RECORD_TITLE: Isorhamnetin-3,7-di-O-glucoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA43_Isorhamnetin-3,7-di-O-glucoside_MS2_neg_20eV_1-8_01_1738.txt

CH$NAME: Isorhamnetin-3,7-di-O-glucoside
CH$COMPOUND_CLASS: Natural Product; Flavonol glycosides
CH$FORMULA: C₂₈H₃₂O₁₇
CH$EXACT_MASS: 640.16395
CH$SMILES: c(O)(c(OC)5)ccc(c5)C(O3)=C(O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)C(c(c23)c(O)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)=O
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
CH$LINK: INCHIKEY ZYYJHXKSQKLEBL-QDYVESOYSA-N
CH$LINK: COMPTOX DTXSID90415806

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-000i-0000009000-6550f8361027ccbcbea4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  477.103700 1083.000000 80
  478.106200 307.000000 23
  519.113600 144.000000 11
  639.156800 13494.000000 999
  640.160200 3903.000000 289
  641.162200 949.000000 70
  642.165300 158.000000 12
//