ACCESSION: MSBNK-Fiocruz-FIO00828
RECORD_TITLE: Isorhamnetin-3,7-di-O-glucoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_1-8_01_1740.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 40 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$SPLASH: splash10-004i-0004901000-dcdfc85bce540163906c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  313.034900 1345.000000 274
  314.041200 424.000000 86
  315.051000 3396.000000 692
  316.054700 522.000000 106
  317.058500 123.000000 25
  357.063200 209.000000 43
  461.072700 186.000000 38
  476.096400 4640.000000 946
  477.103100 4902.000000 999
  478.106200 1103.000000 225
  479.109500 209.000000 43
  519.115000 159.000000 32
  639.156200 1329.000000 271
  640.160000 418.000000 85
//