MassBank Record: MSBNK-RIKEN_NPDepo-NGA00336
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00336
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-0bt9-0395000000-baf552583a6d22e54d83
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
68.6 2.37 2
68.7 3.66 3
68.8 6.66 6
68.9 11.06 11
69.0 15.07 15
69.1 16.47 16
69.2 14.49 14
69.3 10.3 10
69.4 5.69 5
69.5 2.01 2
106.4 2.13 2
106.5 3.35 3
106.6 4.9 4
106.7 6.81 6
106.8 9.28 9
106.9 12.68 12
107.0 16.43 16
107.1 18.34 18
107.2 16.44 16
107.3 11.18 11
107.4 5.23 5
107.5 1.12 1
138.6 1.7 1
138.7 3.13 3
138.8 4.94 4
138.9 6.35 6
139.0 6.81 6
139.1 6.32 6
139.2 5.08 5
139.3 3.3 3
164.3 2.24 2
164.4 3.54 3
164.5 5.17 5
164.6 7.99 7
164.7 13.37 13
164.8 21.46 21
164.9 30.05 30
165.0 35.87 35
165.1 37.09 37
165.2 33.75 33
165.3 26.37 26
165.4 16.2 16
165.5 6.36 6
165.6 0.69 0
178.7 3.21 3
178.8 4.93 4
178.9 6.71 6
179.0 7.7 7
179.1 6.93 6
179.2 4.49 4
179.3 1.76 1
194.5 2.22 2
194.6 4.27 4
194.7 7.76 7
194.8 12.16 12
194.9 15.94 15
195.0 17.84 17
195.1 17.8 17
195.2 16.04 16
195.3 12.42 12
195.4 7.38 7
195.5 2.67 2
216.5 0.64 0
216.6 2.09 2
216.7 4.21 4
216.8 6.28 6
216.9 7.7 7
217.0 8.29 8
217.1 8.06 8
217.2 6.86 6
217.3 4.76 4
217.4 2.4 2
220.3 1.76 1
220.4 4.27 4
220.5 7.03 7
220.6 10.08 10
220.7 15.4 15
220.8 24.81 24
220.9 36.58 36
221.0 45.82 45
221.1 48.98 48
221.2 45.85 45
221.3 37.52 37
221.4 25.14 25
221.5 11.75 11
221.6 2.15 2
241.6 1.88 1
241.7 3.2 3
241.8 4.69 4
241.9 5.85 5
242.0 6.33 6
242.1 6.35 6
242.2 6.11 6
242.3 5.28 5
242.6 2.42 2
242.7 4.64 4
242.8 7.7 7
242.9 10.23 10
243.0 11.6 11
243.1 11.54 11
243.2 9.85 9
243.3 6.84 6
243.4 3.61 3
254.0 1.15 1
254.1 2.54 2
254.2 4.42 4
254.3 6.58 6
254.4 8.66 8
254.5 11.38 11
254.6 18.22 18
254.7 33.68 33
254.8 57.39 57
254.9 81.65 81
255.0 97.3 97
255.1 100.0 99
255.2 89.23 89
255.3 66.04 65
255.4 36.13 36
255.5 10.47 10
255.6 0.08 0
262.8 2.75 2
262.9 4.94 4
263.0 7.82 7
263.1 9.95 9
263.2 9.89 9
263.3 7.48 7
263.4 3.97 3
270.5 0.57 0
270.6 2.12 2
270.7 5.65 5
270.8 10.71 10
270.9 15.12 15
271.0 16.51 16
271.1 14.47 14
271.2 10.46 10
271.3 6.14 6
271.4 2.53 2
282.6 2.81 2
282.7 4.43 4
282.8 8.02 8
282.9 13.12 13
283.0 18.54 18
283.1 22.8 22
283.2 23.97 23
283.3 20.44 20
283.4 12.95 12
283.5 5.04 5
283.6 0.29 0
300.5 1.95 1
300.6 4.37 4
300.7 7.41 7
300.8 9.78 9
300.9 11.14 11
301.0 12.41 12
301.1 13.84 13
301.2 13.99 13
301.3 11.46 11
301.4 6.88 6
301.5 2.49 2
309.8 3.1 3
309.9 4.98 4
310.0 7.23 7
310.1 8.6 8
310.2 8.58 8
310.3 7.88 7
310.4 7.18 7
310.5 6.47 6
310.6 6.65 6
310.7 10.73 10
310.8 21.7 21
310.9 39.2 39
311.0 58.32 58
311.1 71.56 71
311.2 72.71 72
311.3 60.45 60
311.4 39.45 39
311.5 17.96 17
311.6 3.16 3
338.6 1.13 1
338.7 3.31 3
338.8 7.83 7
338.9 14.15 14
339.0 20.05 20
339.1 22.93 22
339.2 21.68 21
339.3 16.93 16
339.4 10.37 10
339.5 4.2 4
356.7 3.61 3
356.8 6.41 6
356.9 10.55 10
357.0 14.86 14
357.1 18.38 18
357.2 19.79 19
357.3 17.63 17
357.4 11.96 11
357.5 5.31 5
357.6 0.75 0
//
