ACCESSION: MSBNK-BS-BS003313
RECORD_TITLE: Spiraeoside; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Spiraeoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.0955
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
CH$LINK: CAS 20229-56-5
CH$LINK: COMPTOX DTXSID00174078
CH$LINK: INCHIKEY OIUBYZLTFSLSBY-HMGRVEAOSA-N
CH$LINK: PUBCHEM CID:5320844

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8832-2005.3
AC$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 375 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 463.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0942000000-fa589cb74705f9065b0e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.0147 132 132
  121.0294 306 306
  148.0201 50 50
  149.0265 106 106
  151.0044 999 999
  152.0097 79 79
  164.0140 70 70
  178.9994 150 150
  227.0357 110 110
  229.0430 66 66
  243.0318 180 180
  245.0466 64 64
  255.0307 118 118
  271.0247 197 197
  273.0400 64 64
  283.0269 57 57
  299.0195 59 59
  300.0273 442 442
  301.0340 99 99
//