ACCESSION: MSBNK-BS-BS001033
RECORD_TITLE: 3-O-Neohesperidoside Quercetin (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$NAME: 3-O-Neohesperidoside Quercetin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.1534
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: COMPTOX DTXSID70952123
CH$LINK: INCHIKEY FYBMGZSDYDNBFX-GXPPAHCZSA-N
CH$LINK: PUBCHEM CID:5491657

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 259.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0040009000-5fa9b14fc052aa000b1d
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  251.0697 2 2
  299.0341 1 1
  445.0980 14 14
  446.1025 4 4
  454.2172 3 3
  461.0950 4 4
  468.1738 1 1
  551.2038 13 13
  552.2085 4 4
  581.1807 2 2
  581.2133 1 1
  607.1604 175 175
  607.6328 1 1
  608.0910 1 1
  608.1638 49 49
  608.2955 1 1
  608.5045 1 1
  608.8343 1 1
  608.9800 1 1
  609.0261 1 1
  609.1760 999 999
  609.2875 1 1
  609.3228 1 1
  609.3516 1 1
  609.5057 1 1
  609.8481 1 1
  609.9960 1 1
  610.0864 1 1
  610.1799 304 304
  611.0821 1 1
  611.1812 68 68
  611.2512 1 1
  612.1848 11 11
  613.1902 2 2
  613.5377 1 1
  625.1702 9 9
  626.1771 3 3
  635.1332 1 1
  635.6387 2 2
  636.1393 2 2
  636.6407 1 1
  667.2230 1 1
  675.1523 4 4
  676.1565 2 2
  677.1606 8 8
  678.1668 2 2
  707.1412 2 2
  708.0955 3 3
  709.1002 2 2
  725.1049 4 4
  725.2381 1 1
  726.1051 1 1
  727.1137 18 18
  727.2318 1 1
  728.1188 7 7
  729.1226 3 3
  1159.3679 3 3
  1160.3594 1 1
  1161.3829 6 6
  1162.3864 4 4
  1163.3818 1 1
  1215.3184 5 5
  1216.3293 4 4
  1217.1243 1 1
  1217.3425 137 137
  1217.8274 1 1
  1218.3461 78 78
  1218.8142 1 1
  1218.8699 1 1
  1219.2130 1 1
  1219.3588 342 342
  1219.4905 1 1
  1219.8490 1 1
  1220.3628 186 186
  1220.5084 1 1
  1221.2610 1 1
  1221.3649 60 60
  1221.4763 1 1
  1222.3673 13 13
  1223.3109 1 1
  1223.3606 3 3
  1224.3578 1 1
  1230.3483 4 4
  1230.8575 2 2
  1231.3358 1 1
  1231.3669 3 3
  1231.8496 2 2
  1232.3423 1 1
  1239.3202 3 3
  1239.8120 1 1
  1240.3137 2 2
  1240.8308 1 1
  1241.3345 6 6
  1241.8406 1 1
  1242.3358 1 1
  1243.3394 1 1
  1244.3007 2 2
  1244.8079 2 2
  1245.3143 3 3
  1245.8169 2 2
  1246.3215 4 4
  1246.7905 2 2
  1246.8259 1 1
  1247.2872 1 1
  1247.3290 1 1
  1256.3159 1 1
  1256.7968 1 1
  1257.3010 1 1
  1272.2604 2 2
  1273.2809 1 1
  1363.4005 3 3
  1364.4231 2 2
  1365.4200 10 10
  1366.4281 7 7
  1367.4318 2 2
  1521.3860 1 1
  1521.4390 1 1
  1521.9194 3 3
  1522.4261 7 7
  1522.9390 7 7
  1523.4291 17 17
  1523.9386 18 18
  1524.3910 1 1
  1524.4479 17 17
  1524.8444 1 1
  1524.9510 14 14
  1525.4478 11 11
  1525.9575 6 6
  1526.3700 1 1
  1526.4525 3 3
  1526.9403 1 1
  1527.4363 1 1
  1534.3851 2 2
  1534.4346 5 5
  1534.9265 4 4
  1535.3645 1 1
  1535.4282 5 5
  1535.8679 1 1
  1535.9396 4 4
  1536.4182 1 1
  1536.4595 1 1
  1550.3910 1 1
  1550.9061 1 1
  1551.4185 4 4
  1551.8602 1 1
  1551.9005 2 2
  1552.3954 1 1
  1596.4816 3 3
  1596.9669 3 3
  1597.4840 4 4
  1597.9855 3 3
  1598.4650 2 2
  1598.9800 2 2
  1827.4824 1 1
  1827.5347 12 12
  1827.8351 2 2
  1828.0234 5 5
  1828.2075 2 2
  1828.5383 18 18
  1828.8527 4 4
  1828.9995 1 1
  1829.0481 8 8
  1829.2010 3 3
  1829.2594 2 2
  1829.5393 29 29
  1829.8746 4 4
  1830.0393 10 10
  1830.1711 3 3
  1830.2224 3 3
  1830.5487 14 14
  1830.8418 1 1
  1830.9119 1 1
  1831.0601 4 4
  1831.2421 1 1
  1831.4532 1 1
  1831.5507 6 6
  1831.9668 1 1
  1832.0349 1 1
  1832.5311 1 1
  1901.5118 1 1
  1901.5778 1 1
  1901.9956 1 1
  1902.0787 2 2
  1902.5344 1 1
  1902.6122 1 1
//