MassBank Record: MSBNK-BS-BS003313
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
//
system version 2.2.8-SNAPSHOT