MassBank Record: MSBNK-BS-BS003258
ACCESSION: MSBNK-BS-BS003258
RECORD_TITLE: Diosmin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Diosmin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.1741
CH$SMILES: O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@]([H])(C(O[C@@]4([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(C2OC(C=5C(=C(C(OC([H])([H])[H])=C(O[H])C5[H])[H])[H])=C1[H])[H])[H]
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: INCHIKEY
GZSOSUNBTXMUFQ-YFAPSIMESA-N
CH$LINK: CAS
520-27-4
CH$LINK: COMPTOX
DTXSID4045892
AC$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$MASS_SPECTROMETRY: IONIZATION CI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.879-2005.22
AC$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$CHROMATOGRAPHY: RETENTION_TIME 427.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000009000-afd1640b539ec58a4616
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
607.1672 999 999
608.1708 254 254
609.1722 56 56
610.1752 11 11
675.1541 63 63
676.1565 18 18
706.0838 17 17
743.1420 10 10
1215.3386 43 43
1216.3450 23 23
1217.3436 10 10
//