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
//