MassBank Record: MSBNK-BS-BS001030
ACCESSION: MSBNK-BS-BS001030
RECORD_TITLE: 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.12.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3-O-Neohesperidoside Kaempferol (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.1585
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: INCHIKEY
OHOBPOYHROOXEI-JWMUNMLDSA-N
CH$LINK: PUBCHEM
CID:5318761
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 313.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000x-0211091005-d2312cd0796a577984f1
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
115.0086 14 14
121.0350 3 3
133.0202 78 78
134.0231 3 3
134.0438 2 2
135.0249 1 1
135.0503 3 3
147.0519 3 3
149.0308 16 16
163.0473 5 5
164.0552 65 65
165.0589 6 6
179.0421 1 1
179.0793 9 9
207.0395 11 11
208.0456 3 3
222.0630 5 5
223.0709 182 182
224.0741 22 22
225.0504 2 2
225.0768 3 3
323.0535 14 14
324.0564 2 2
329.1531 1 1
338.0798 3 3
339.0869 160 160
340.0902 23 23
341.0643 3 3
341.0917 4 4
341.1175 1 1
342.0693 1 1
342.0961 1 1
342.1245 1 1
357.1490 4 4
384.0783 1 1
401.1407 4 4
402.1446 1 1
421.0037 1 1
427.1224 6 6
428.1271 2 2
439.0148 3 3
445.0977 14 14
445.1329 3 3
446.1015 3 3
517.1573 8 8
518.1603 2 2
521.2289 2 2
537.1476 1 1
546.1346 1 1
561.1475 5 5
591.1596 5 5
592.1580 2 2
592.9946 1 1
593.0217 1 1
593.0801 1 1
593.1782 999 999
593.3040 1 1
593.3568 1 1
594.1819 297 297
595.1839 68 68
596.1886 11 11
597.1757 1 1
597.1924 1 1
597.6028 1 1
597.6849 1 1
619.6344 1 1
661.1655 8 8
662.1715 3 3
663.1072 1 1
663.1456 1 1
663.1694 1 1
677.1665 150 150
678.1702 43 43
679.1727 15 15
680.1793 4 4
686.2842 2 2
691.1492 2 2
692.0990 2 2
693.1018 1 1
693.1598 1 1
695.1772 4 4
696.1812 1 1
701.1604 5 5
702.1653 2 2
702.2723 1 1
711.1207 4 4
712.1197 2 2
723.1549 1 1
886.2327 2 2
917.2428 7 7
918.2396 3 3
931.2556 11 11
932.2582 7 7
932.7661 1 1
933.2733 529 529
933.5291 1 1
934.2772 242 242
935.2797 64 64
936.2762 13 13
937.2800 3 3
949.2698 2 2
955.2540 6 6
956.2571 2 2
965.2651 1 1
986.1852 1 1
1185.3424 7 7
1186.3550 4 4
1186.4014 1 1
1187.3632 144 144
1187.8699 1 1
1188.2231 1 1
1188.3677 79 79
1189.3704 25 25
1190.3719 6 6
1191.3757 1 1
1209.3322 1 1
1229.3627 7 7
1229.8527 8 8
1230.3707 5 5
1230.8625 3 3
1231.3605 2 2
1231.8593 1 1
1240.2625 1 1
1271.3481 11 11
1272.3525 7 7
1273.3416 3 3
1273.3754 2 2
1274.3220 1 1
1293.3209 1 1
1294.3527 1 1
1368.3882 1 1
1368.8906 1 1
1484.4581 4 4
1484.9565 5 5
1485.4641 5 5
1485.9659 3 3
1486.4535 1 1
1525.4369 2 2
1525.4828 1 1
1525.9307 1 1
1526.4437 6 6
1526.9541 7 7
1527.4585 31 31
1527.9720 5 5
1528.4644 22 22
1528.9664 3 3
1529.4674 8 8
1529.9594 1 1
1530.4460 2 2
1530.4843 1 1
1531.4329 1 1
1531.4839 1 1
1654.5144 3 3
1655.0067 3 3
1655.5033 3 3
1656.0046 2 2
1656.4746 1 1
1697.5009 1 1
1697.9703 1 1
1698.0150 1 1
1698.5219 1 1
1779.5336 1 1
1780.5109 1 1
1781.0460 1 1
1781.5372 7 7
1782.0341 2 2
1782.0826 1 1
1782.5579 9 9
1783.5450 3 3
1784.5521 1 1
1823.5443 1 1
1824.0302 1 1
1824.5319 4 4
1824.6211 1 1
1825.0642 4 4
1825.5485 4 4
1826.0314 2 2
1826.5479 1 1
//