MassBank Record: MSBNK-RIKEN_NPDepo-NGA00335
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00335
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans
CH$NAME: Phellamurin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C26H30O11
CH$EXACT_MASS: 518.5224
CH$SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
CH$IUPAC: InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22?,23-,24?,26-/m1/s1
CH$LINK: CAS
52589-11-4
CH$LINK: CHEMSPIDER
168247
CH$LINK: INCHIKEY
GRDZTDZJQRPNCN-GHYODRBMSA-N
CH$LINK: PUBCHEM
CID:5317094
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0019000000-3d6c345af8c5fe3189a8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
220.6 2.38 2
220.7 4.36 4
220.8 7.29 7
220.9 10.96 10
221.0 14.61 14
221.1 16.82 16
221.2 16.3 16
221.3 12.91 12
221.4 7.89 7
221.5 3.19 3
254.6 1.77 1
254.7 3.9 3
254.8 6.91 6
254.9 10.08 10
255.0 12.57 12
255.1 13.52 13
255.2 12.12 12
255.3 8.47 8
255.4 4.08 4
300.6 1.66 1
300.7 3.75 3
300.8 6.36 6
300.9 8.69 8
301.0 10.18 10
301.1 10.58 10
301.2 9.63 9
301.3 7.13 7
301.4 3.71 3
310.5 2.51 2
310.6 3.54 3
310.7 5.51 5
310.8 9.02 9
310.9 13.75 13
311.0 18.43 18
311.1 21.66 21
311.2 22.34 22
311.3 19.52 19
311.4 13.3 13
311.5 5.93 5
311.6 0.65 0
338.6 1.46 1
338.7 3.05 3
338.8 5.69 5
338.9 8.48 8
339.0 10.58 10
339.1 12.07 12
339.2 13.11 13
339.3 12.74 12
339.4 9.82 9
339.5 5.15 5
339.6 1.17 1
356.3 1.43 1
356.4 2.84 2
356.5 4.95 4
356.6 8.51 8
356.7 16.51 16
356.8 32.2 32
356.9 54.63 54
357.0 77.61 77
357.1 94.18 94
357.2 100.0 99
357.3 92.5 92
357.4 71.13 71
357.5 41.32 41
357.6 14.36 14
357.7 0.48 0
//
system version 2.2.8-SNAPSHOT