MassBank Record: MSBNK-BS-BS001095
ACCESSION: MSBNK-BS-BS001095
RECORD_TITLE: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS2; CE:55 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.09.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C43H42O26
CH$EXACT_MASS: 974.1964
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)OC(/C=C/C7=CC=C(C(OC)=C7)O)=O)O)O)O)O
CH$IUPAC: InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-6-4-15(5-7-17)21-13-20(47)25-19(46)11-16(44)12-23(25)63-21/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1
CH$LINK: INCHIKEY
DZQSHMPRUIQXPF-LDHFKLKISA-N
CH$LINK: PUBCHEM
CID:134728632
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8499-1505.31
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 410.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 973.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0r00-0532090100-0431b1ca2508a6e58129
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
95.0195 22 22
99.0146 118 118
101.0305 22 22
103.0082 41 41
113.0241 376 376
114.0283 25 25
131.0346 22 22
133.0135 21 21
134.0363 36 36
139.0018 26 26
157.0135 84 84
175.0251 91 91
193.0352 192 192
269.0448 437 437
270.0487 51 51
289.0558 52 52
333.0453 110 110
351.0564 317 317
352.0593 46 46
393.0653 31 31
447.0760 49 49
465.0882 83 83
483.1002 21 21
491.0721 20 20
509.0783 999 999
510.0812 189 189
511.0852 41 41
527.0903 286 286
528.0952 54 54
529.0955 20 20
703.1336 193 193
704.1371 52 52
779.1467 44 44
//